methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate

C18H28O3 — CID 171078360

IUPACmethyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
SMILESCOC(=O)C(C)(CCCC(C)(C)CO)c1cccc(C)c1
InChIInChI=1S/C18H28O3/c1-14-8-6-9-15(12-14)18(4,16(20)21-5)11-7-10-17(2,3)13-19/h6,8-9,12,19H,7,10-11,13H2,1-5H3
InChIKeyQUOFWKNYSJWRDW-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.61
Rot. Bonds7

About methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate

methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate (PubChem CID 171078360) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
PubChem CID171078360
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
SMILESCOC(=O)C(C)(CCCC(C)(C)CO)c1cccc(C)c1
InChIInChI=1S/C18H28O3/c1-14-8-6-9-15(12-14)18(4,16(20)21-5)11-7-10-17(2,3)13-19/h6,8-9,12,19H,7,10-11,13H2,1-5H3
InChIKeyQUOFWKNYSJWRDW-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 176798709

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate?
The IUPAC name of methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate (CID 171078360) is methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate.
What is the SMILES notation for methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate?
The canonical SMILES for methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate is COC(=O)C(C)(CCCC(C)(C)CO)c1cccc(C)c1.
What is the InChIKey of methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate?
The InChIKey is QUOFWKNYSJWRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14-8-6-9-15(12-14)18(4,16(20)21-5)11-7-10-17(2,3)13-19/h6,8-9,12,19H,7,10-11,13H2,1-5H3.
What are the key properties of methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate?
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate has a molecular weight of 292.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate is sourced from PubChem (CID 171078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).