2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid

C19H36O3 — CID 22791217

IUPAC2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-11-17-13-10-14-18(17)12-8-9-15-22-16-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyJFDKJICTZQDECZ-ROUUACIJSA-N
MW312.49 g/mol
LogP5.42
Rot. Bonds14

About 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid

2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid (PubChem CID 22791217) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
PubChem CID22791217
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-11-17-13-10-14-18(17)12-8-9-15-22-16-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyJFDKJICTZQDECZ-ROUUACIJSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
sodium;2-decoxyacetic acid;hydride
CID 173154900
2-(3-pentoxypropoxy)acetic acid
CID 87690059
1,2-diheptylcyclopentane
CID 102061720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid (CID 22791217) is 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid is CCCCCCCC[C@H]1CCC[C@@H]1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid?
The InChIKey is JFDKJICTZQDECZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36O3/c1-2-3-4-5-6-7-11-17-13-10-14-18(17)12-8-9-15-22-16-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18-/m0/s1.
What are the key properties of 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid?
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid has a molecular weight of 312.49 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 22791217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).