methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate

C18H28O3 — CID 19864942

IUPACmethyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
SMILESCOC(=O)CCCC(C)(CC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C18H28O3/c1-17(2,3)13-18(4,12-6-7-16(20)21-5)14-8-10-15(19)11-9-14/h8-11,19H,6-7,12-13H2,1-5H3
InChIKeyBAAXFMLUGHSPMG-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.43
Rot. Bonds6

About methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate

methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate (PubChem CID 19864942) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
PubChem CID19864942
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
SMILESCOC(=O)CCCC(C)(CC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C18H28O3/c1-17(2,3)13-18(4,12-6-7-16(20)21-5)14-8-10-15(19)11-9-14/h8-11,19H,6-7,12-13H2,1-5H3
InChIKeyBAAXFMLUGHSPMG-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,3-bis(4-hydroxyphenyl)butanoate
CID 54082029
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
5-(4-hydroxyphenyl)-2,2,5-trimethylnonanedioic acid
CID 70464957
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
CID 11033191
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 19865075
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
CID 19865009

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate?
The IUPAC name of methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate (CID 19864942) is methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate.
What is the SMILES notation for methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate?
The canonical SMILES for methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate is COC(=O)CCCC(C)(CC(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate?
The InChIKey is BAAXFMLUGHSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-17(2,3)13-18(4,12-6-7-16(20)21-5)14-8-10-15(19)11-9-14/h8-11,19H,6-7,12-13H2,1-5H3.
What are the key properties of methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate?
methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate has a molecular weight of 292.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate is sourced from PubChem (CID 19864942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).