trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one

C24H42OS — CID 22808764

IUPACtrans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one
SMILESCC(C)SCCCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/CC1CCCCC1
InChIInChI=1S/C24H42OS/c1-20(2)26-19-10-5-3-4-9-16-23-22(17-18-24(23)25)15-11-14-21-12-7-6-8-13-21/h11,15,20-23H,3-10,12-14,16-19H2,1-2H3/b15-11+/t22-,23+/m0/s1
InChIKeyDFXAHJKLHAHBHT-CQWPKZLFSA-N
MW378.67 g/mol
LogP7.59
Rot. Bonds12

About trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one

trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one (PubChem CID 22808764) has the molecular formula C24H42OS and a molecular weight of 378.67 g/mol. Its IUPAC name is trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one
PubChem CID22808764
Molecular FormulaC24H42OS
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Nametrans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one
SMILESCC(C)SCCCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/CC1CCCCC1
InChIInChI=1S/C24H42OS/c1-20(2)26-19-10-5-3-4-9-16-23-22(17-18-24(23)25)15-11-14-21-12-7-6-8-13-21/h11,15,20-23H,3-10,12-14,16-19H2,1-2H3/b15-11+/t22-,23+/m0/s1
InChIKeyDFXAHJKLHAHBHT-CQWPKZLFSA-N
XLogP7.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
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 trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one (CID 22808764) is trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one is CC(C)SCCCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/CC1CCCCC1.
What is the InChIKey of trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one?
The InChIKey is DFXAHJKLHAHBHT-CQWPKZLFSA-N. The full InChI is InChI=1S/C24H42OS/c1-20(2)26-19-10-5-3-4-9-16-23-22(17-18-24(23)25)15-11-14-21-12-7-6-8-13-21/h11,15,20-23H,3-10,12-14,16-19H2,1-2H3/b15-11+/t22-,23+/m0/s1.
What are the key properties of trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one?
trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one has a molecular weight of 378.67 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[(E)-3-cyclohexylprop-1-enyl]-2-(7-propan-2-ylsulfanylheptyl)cyclopentan-1-one is sourced from PubChem (CID 22808764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).