(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid

C17H26O4 — CID 125467434

IUPAC(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
SMILESCCCCC[C@H](C(=O)O)[C@H](C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O4/c1-5-6-7-8-16(17(18)19)12(2)13-9-14(20-3)11-15(10-13)21-4/h9-12,16H,5-8H2,1-4H3,(H,18,19)/t12-,16+/m1/s1
InChIKeyDVYDFNNFHLELQN-WBMJQRKESA-N
MW294.39 g/mol
LogP4.09
Rot. Bonds9

About (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid

(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid (PubChem CID 125467434) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
PubChem CID125467434
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
SMILESCCCCC[C@H](C(=O)O)[C@H](C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O4/c1-5-6-7-8-16(17(18)19)12(2)13-9-14(20-3)11-15(10-13)21-4/h9-12,16H,5-8H2,1-4H3,(H,18,19)/t12-,16+/m1/s1
InChIKeyDVYDFNNFHLELQN-WBMJQRKESA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethoxyphenyl)decan-1-amine
CID 115831732
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
2-butan-2-ylpentadecanoic acid
CID 87442316
2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid
CID 67801993
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
(3-methoxy-5-methylphenyl) 4-methylnonanoate
CID 177246677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid (CID 125467434) is (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid?
The canonical SMILES for (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid is CCCCC[C@H](C(=O)O)[C@H](C)c1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid?
The InChIKey is DVYDFNNFHLELQN-WBMJQRKESA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-7-8-16(17(18)19)12(2)13-9-14(20-3)11-15(10-13)21-4/h9-12,16H,5-8H2,1-4H3,(H,18,19)/t12-,16+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid?
(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid is sourced from PubChem (CID 125467434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).