2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid

C21H38O2S — CID 57231144

IUPAC2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C21H38O2S/c1-2-3-4-5-6-7-8-9-13-19-15-12-16-20(19)14-10-11-17-24-18-21(22)23/h9,13,19-20H,2-8,10-12,14-18H2,1H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyKZZBPURYKGGVSN-PMACEKPBSA-N
MW354.60 g/mol
LogP6.70
Rot. Bonds15

About 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid (PubChem CID 57231144) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
PubChem CID57231144
Molecular FormulaC21H38O2S
Molecular Weight354.60 g/mol
Exact Mass354.26
IUPAC Name2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C21H38O2S/c1-2-3-4-5-6-7-8-9-13-19-15-12-16-20(19)14-10-11-17-24-18-21(22)23/h9,13,19-20H,2-8,10-12,14-18H2,1H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyKZZBPURYKGGVSN-PMACEKPBSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-[(1R,2S)-2-non-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57306372
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
CID 87265127
5-hydroxy-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 154418264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid (CID 57231144) is 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid is CCCCCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is KZZBPURYKGGVSN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O2S/c1-2-3-4-5-6-7-8-9-13-19-15-12-16-20(19)14-10-11-17-24-18-21(22)23/h9,13,19-20H,2-8,10-12,14-18H2,1H3,(H,22,23)/t19-,20-/m0/s1.
What are the key properties of 2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 354.60 g/mol, XLogP of 6.70, 15 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-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 57231144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).