(3S)-3-(4-methoxyphenyl)-4-methylpentanoate

C13H17O3- — CID 7083022

IUPAC(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
SMILESCOc1ccc([C@@H](CC(=O)[O-])C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)/p-1/t12-/m0/s1
InChIKeyIJYNCBAHVKZWIQ-LBPRGKRZSA-M
MW221.28 g/mol
LogP1.57
Rot. Bonds5

About (3S)-3-(4-methoxyphenyl)-4-methylpentanoate

(3S)-3-(4-methoxyphenyl)-4-methylpentanoate (PubChem CID 7083022) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-4-methylpentanoate.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
PubChem CID7083022
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
SMILESCOc1ccc([C@@H](CC(=O)[O-])C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)/p-1/t12-/m0/s1
InChIKeyIJYNCBAHVKZWIQ-LBPRGKRZSA-M
XLogP1.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
(3R)-3-(4-methoxyphenyl)-4-methylpentan-1-amine
CID 899124
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
CID 115037588
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
1-methoxy-4-(2-methylheptan-3-yl)benzene
CID 54213021
calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
CID 140565006
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-4-methylpentanoate?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-4-methylpentanoate (CID 7083022) is (3S)-3-(4-methoxyphenyl)-4-methylpentanoate.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-4-methylpentanoate?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-4-methylpentanoate is COc1ccc([C@@H](CC(=O)[O-])C(C)C)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-4-methylpentanoate?
The InChIKey is IJYNCBAHVKZWIQ-LBPRGKRZSA-M. The full InChI is InChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)/p-1/t12-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-4-methylpentanoate?
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate has a molecular weight of 221.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-4-methylpentanoate is sourced from PubChem (CID 7083022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).