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

C18H32O2S — CID 57310680

IUPAC2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C18H32O2S/c1-2-3-4-5-6-10-16-12-9-13-17(16)11-7-8-14-21-15-18(19)20/h6,10,16-17H,2-5,7-9,11-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyVPWMKKVMOAYJTB-IRXDYDNUSA-N
MW312.52 g/mol
LogP5.53
Rot. Bonds12

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

2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid (PubChem CID 57310680) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid
PubChem CID57310680
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Name2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C18H32O2S/c1-2-3-4-5-6-10-16-12-9-13-17(16)11-7-8-14-21-15-18(19)20/h6,10,16-17H,2-5,7-9,11-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyVPWMKKVMOAYJTB-IRXDYDNUSA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid (CID 57310680) is 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid is CCCCCC=C[C@H]1CCC[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is VPWMKKVMOAYJTB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32O2S/c1-2-3-4-5-6-10-16-12-9-13-17(16)11-7-8-14-21-15-18(19)20/h6,10,16-17H,2-5,7-9,11-15H2,1H3,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of 2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S)-2-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 312.52 g/mol, XLogP of 5.53, 12 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-hept-1-enylcyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 57310680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).