(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid

C17H24O3 — CID 101175569

IUPAC(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
SMILESCCCCCC(/C=C\COCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O3/c1-2-3-5-11-16(17(18)19)12-8-13-20-14-15-9-6-4-7-10-15/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H,18,19)/b12-8-
InChIKeySCASVIMUOWYLCG-WQLSENKSSA-N
MW276.38 g/mol
LogP4.04
Rot. Bonds10

About (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid

(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid (PubChem CID 101175569) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
PubChem CID101175569
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
SMILESCCCCCC(/C=C\COCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O3/c1-2-3-5-11-16(17(18)19)12-8-13-20-14-15-9-6-4-7-10-15/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H,18,19)/b12-8-
InChIKeySCASVIMUOWYLCG-WQLSENKSSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid?
The IUPAC name of (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid (CID 101175569) is (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid.
What is the SMILES notation for (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid?
The canonical SMILES for (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid is CCCCCC(/C=C\COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid?
The InChIKey is SCASVIMUOWYLCG-WQLSENKSSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-5-11-16(17(18)19)12-8-13-20-14-15-9-6-4-7-10-15/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H,18,19)/b12-8-.
What are the key properties of (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid?
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid is sourced from PubChem (CID 101175569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).