[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione

C78H96O20 — CID 159087065

IUPAC[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
SMILESCC(=O)C(CO)(CO)C(C)=O.CC(=O)C(CO)(COC(=O)C(C)(C)C)C(C)=O.COc1ccc(C(OCC(CO)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(OCC(COC(=O)C(C)(C)C)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36O6.C27H28O5.C12H20O5.C7H12O4/c1-23(33)31(24(2)34,21-37-29(35)30(3,4)5)22-38-32(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(36-6)20-18-27;1-20(29)26(18-28,21(2)30)19-32-27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(31-3)17-15-24;1-8(14)12(6-13,9(2)15)7-17-10(16)11(3,4)5;1-5(10)7(3-8,4-9)6(2)11/h7-20H,21-22H2,1-6H3;4-17,28H,18-19H2,1-3H3;13H,6-7H2,1-5H3;8-9H,3-4H2,1-2H3
InChIKeyKBOMSAFAHMBXPN-UHFFFAOYSA-N
MW1353.61 g/mol
LogP9.79
Rot. Bonds30

About [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione

[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione (PubChem CID 159087065) has the molecular formula C78H96O20 and a molecular weight of 1353.61 g/mol. Its IUPAC name is [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione.

Molecular Properties

Compound Name[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
PubChem CID159087065
Molecular FormulaC78H96O20
Molecular Weight1353.61 g/mol
Exact Mass1352.65
IUPAC Name[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
SMILESCC(=O)C(CO)(CO)C(C)=O.CC(=O)C(CO)(COC(=O)C(C)(C)C)C(C)=O.COc1ccc(C(OCC(CO)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(OCC(COC(=O)C(C)(C)C)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36O6.C27H28O5.C12H20O5.C7H12O4/c1-23(33)31(24(2)34,21-37-29(35)30(3,4)5)22-38-32(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(36-6)20-18-27;1-20(29)26(18-28,21(2)30)19-32-27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(31-3)17-15-24;1-8(14)12(6-13,9(2)15)7-17-10(16)11(3,4)5;1-5(10)7(3-8,4-9)6(2)11/h7-20H,21-22H2,1-6H3;4-17,28H,18-19H2,1-3H3;13H,6-7H2,1-5H3;8-9H,3-4H2,1-2H3
InChIKeyKBOMSAFAHMBXPN-UHFFFAOYSA-N
XLogP9.79
TPSA307.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.61
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione with MolForge

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Related Compounds

diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
CID 66672416
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
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1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11146361
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dimethylheptan-3-yl]-4-methoxybenzamide
CID 134270879

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione?
The IUPAC name of [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione (CID 159087065) is [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione.
What is the SMILES notation for [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione?
The canonical SMILES for [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione is CC(=O)C(CO)(CO)C(C)=O.CC(=O)C(CO)(COC(=O)C(C)(C)C)C(C)=O.COc1ccc(C(OCC(CO)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(OCC(COC(=O)C(C)(C)C)(C(C)=O)C(C)=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione?
The InChIKey is KBOMSAFAHMBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6.C27H28O5.C12H20O5.C7H12O4/c1-23(33)31(24(2)34,21-37-29(35)30(3,4)5)22-38-32(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(36-6)20-18-27;1-20(29)26(18-28,21(2)30)19-32-27(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(31-3)17-15-24;1-8(14)12(6-13,9(2)15)7-17-10(16)11(3,4)5;1-5(10)7(3-8,4-9)6(2)11/h7-20H,21-22H2,1-6H3;4-17,28H,18-19H2,1-3H3;13H,6-7H2,1-5H3;8-9H,3-4H2,1-2H3.
What are the key properties of [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione?
[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione has a molecular weight of 1353.61 g/mol, XLogP of 9.79, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione is sourced from PubChem (CID 159087065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).