7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid

C27H48O4 — CID 70496117

IUPAC7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
SMILESCCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)C(=O)O
InChIInChI=1S/C27H48O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,22-26H,3-8,10-15,17-21H2,1-2H3,(H,28,29)/t22?,23-,24-,25?,26?/m0/s1
InChIKeyGEEFJJWDUJQZQI-IUEOTDIXSA-N
MW436.68 g/mol
LogP7.51
Rot. Bonds16

About 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid

7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid (PubChem CID 70496117) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
PubChem CID70496117
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
SMILESCCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)C(=O)O
InChIInChI=1S/C27H48O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,22-26H,3-8,10-15,17-21H2,1-2H3,(H,28,29)/t22?,23-,24-,25?,26?/m0/s1
InChIKeyGEEFJJWDUJQZQI-IUEOTDIXSA-N
XLogP7.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid (CID 70496117) is 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid is CCCCC(C)CCC=C[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid?
The InChIKey is GEEFJJWDUJQZQI-IUEOTDIXSA-N. The full InChI is InChI=1S/C27H48O4/c1-3-4-13-22(2)14-8-9-16-24-18-12-17-23(24)15-6-5-7-19-25(27(28)29)31-26-20-10-11-21-30-26/h9,16,22-26H,3-8,10-15,17-21H2,1-2H3,(H,28,29)/t22?,23-,24-,25?,26?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid?
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid has a molecular weight of 436.68 g/mol, XLogP of 7.51, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 70496117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).