(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate

C32H44O7 — CID 20675707

IUPAC(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H44O7/c1-7-31(5,30(35)39-32(6)17-18-37-29(34)21-32)20-26(25-9-13-27(33)14-10-25)19-22(3)24-11-15-28(16-12-24)38-23(4)36-8-2/h9-16,22-23,26,33H,7-8,17-21H2,1-6H3
InChIKeyRFNMECOGSBQUBY-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.88
Rot. Bonds13

About (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate

(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate (PubChem CID 20675707) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
PubChem CID20675707
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)c2ccc(O)cc2)cc1
InChIInChI=1S/C32H44O7/c1-7-31(5,30(35)39-32(6)17-18-37-29(34)21-32)20-26(25-9-13-27(33)14-10-25)19-22(3)24-11-15-28(16-12-24)38-23(4)36-8-2/h9-16,22-23,26,33H,7-8,17-21H2,1-6H3
InChIKeyRFNMECOGSBQUBY-UHFFFAOYSA-N
XLogP6.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate with MolForge

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Related Compounds

(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
CID 177097774
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675708
2-[4-[4-[4-(1-ethoxyethoxy)phenyl]-6-(4-hydroxyphenyl)octan-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 20702512
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
CID 20675697
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate
CID 172518320
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate (CID 20675707) is (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate is CCOC(C)Oc1ccc(C(C)CC(CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)c2ccc(O)cc2)cc1.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate?
The InChIKey is RFNMECOGSBQUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-7-31(5,30(35)39-32(6)17-18-37-29(34)21-32)20-26(25-9-13-27(33)14-10-25)19-22(3)24-11-15-28(16-12-24)38-23(4)36-8-2/h9-16,22-23,26,33H,7-8,17-21H2,1-6H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate?
(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate has a molecular weight of 540.70 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate is sourced from PubChem (CID 20675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).