7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid

C22H42O2 — CID 18594595

IUPAC7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCC(C)(C)CCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-4-5-17-22(2,3)18-11-15-20-14-10-13-19(20)12-8-6-7-9-16-21(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/t19-,20+/m0/s1
InChIKeyJLVRBNMPNRQLIU-VQTJNVASSA-N
MW338.58 g/mol
LogP7.21
Rot. Bonds14

About 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid

7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid (PubChem CID 18594595) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid
PubChem CID18594595
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCC(C)(C)CCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-4-5-17-22(2,3)18-11-15-20-14-10-13-19(20)12-8-6-7-9-16-21(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/t19-,20+/m0/s1
InChIKeyJLVRBNMPNRQLIU-VQTJNVASSA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.21
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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Related Compounds

3-(2-octylcyclopentyl)propanoic acid
CID 57357948
7-[(1S,2R)-2-(4-hydroxyoctyl)cyclopentyl]heptanoic acid
CID 22788958
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
7-[(1S)-2-(heptylamino)cyclopentyl]heptanoic acid
CID 10041163
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
8-cyclobutyloctanoic acid
CID 72551210
13-(2-sulfanylcyclopentyl)tridecanoic acid
CID 87483941

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid (CID 18594595) is 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid is CCCCC(C)(C)CCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
The InChIKey is JLVRBNMPNRQLIU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-17-22(2,3)18-11-15-20-14-10-13-19(20)12-8-6-7-9-16-21(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/t19-,20+/m0/s1.
What are the key properties of 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid?
7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-(4,4-dimethyloctyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 18594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).