7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid

C26H42O2 — CID 22788984

IUPAC7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-9-15-22-19-14-20-23(22)16-10-8-13-21-25(26(27)28)24-17-11-7-12-18-24/h7,11-12,17-18,22-23,25H,2-6,8-10,13-16,19-21H2,1H3,(H,27,28)/t22-,23-,25?/m0/s1
InChIKeyZARLIPLIVXLVLZ-REQUTJCGSA-N
MW386.62 g/mol
LogP7.97
Rot. Bonds15

About 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid

7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid (PubChem CID 22788984) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
PubChem CID22788984
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-9-15-22-19-14-20-23(22)16-10-8-13-21-25(26(27)28)24-17-11-7-12-18-24/h7,11-12,17-18,22-23,25H,2-6,8-10,13-16,19-21H2,1H3,(H,27,28)/t22-,23-,25?/m0/s1
InChIKeyZARLIPLIVXLVLZ-REQUTJCGSA-N
XLogP7.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid (CID 22788984) is 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid is CCCCCCCC[C@H]1CCC[C@@H]1CCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid?
The InChIKey is ZARLIPLIVXLVLZ-REQUTJCGSA-N. The full InChI is InChI=1S/C26H42O2/c1-2-3-4-5-6-9-15-22-19-14-20-23(22)16-10-8-13-21-25(26(27)28)24-17-11-7-12-18-24/h7,11-12,17-18,22-23,25H,2-6,8-10,13-16,19-21H2,1H3,(H,27,28)/t22-,23-,25?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid?
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid has a molecular weight of 386.62 g/mol, XLogP of 7.97, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid is sourced from PubChem (CID 22788984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).