7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid

C21H38O3 — CID 90673283

IUPAC7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid
SMILESC=C1CC[C@H](CC[C@@H](O)CCCCC)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H38O3/c1-3-4-7-10-19(22)16-15-18-14-13-17(2)20(18)11-8-5-6-9-12-21(23)24/h18-20,22H,2-16H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1
InChIKeyMLUGZYYZIPYBNO-AABGKKOBSA-N
MW338.53 g/mol
LogP5.72
Rot. Bonds14

About 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid (PubChem CID 90673283) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid
PubChem CID90673283
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid
SMILESC=C1CC[C@H](CC[C@@H](O)CCCCC)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H38O3/c1-3-4-7-10-19(22)16-15-18-14-13-17(2)20(18)11-8-5-6-9-12-21(23)24/h18-20,22H,2-16H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1
InChIKeyMLUGZYYZIPYBNO-AABGKKOBSA-N
XLogP5.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
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 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid (CID 90673283) is 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid is C=C1CC[C@H](CC[C@@H](O)CCCCC)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid?
The InChIKey is MLUGZYYZIPYBNO-AABGKKOBSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-7-10-19(22)16-15-18-14-13-17(2)20(18)11-8-5-6-9-12-21(23)24/h18-20,22H,2-16H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid has a molecular weight of 338.53 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3S)-3-hydroxyoctyl]-5-methylidenecyclopentyl]heptanoic acid is sourced from PubChem (CID 90673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).