1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C28H40O4 — CID 57433071

IUPAC1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(CC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H40O4/c1-8-28(9-2,22-11-10-21(19(3)14-22)16-24(30)17-29)23-12-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,24,29-30H,8-9,16-18H2,1-7H3
InChIKeyZGSFFODWLOGQOW-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.30
Rot. Bonds10

About 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 57433071) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
PubChem CID57433071
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(CC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H40O4/c1-8-28(9-2,22-11-10-21(19(3)14-22)16-24(30)17-29)23-12-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,24,29-30H,8-9,16-18H2,1-7H3
InChIKeyZGSFFODWLOGQOW-UHFFFAOYSA-N
XLogP5.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 57433071) is 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CCC(CC)(c1ccc(CC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is ZGSFFODWLOGQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4/c1-8-28(9-2,22-11-10-21(19(3)14-22)16-24(30)17-29)23-12-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,24,29-30H,8-9,16-18H2,1-7H3.
What are the key properties of 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 440.62 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 57433071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).