cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one

C16H24O — CID 11443772

IUPACcis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
SMILESC=CCC[C@@H]1C(=O)CCC[C@@H]1C#CCCCC
InChIInChI=1S/C16H24O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h4,14-15H,2-3,5-7,9,11-13H2,1H3/t14-,15-/m0/s1
InChIKeyUWGPKTLNJMRCOS-GJZGRUSLSA-N
MW232.37 g/mol
LogP4.13
Rot. Bonds5

About cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one

cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one (PubChem CID 11443772) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
PubChem CID11443772
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Namecis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
SMILESC=CCC[C@@H]1C(=O)CCC[C@@H]1C#CCCCC
InChIInChI=1S/C16H24O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h4,14-15H,2-3,5-7,9,11-13H2,1H3/t14-,15-/m0/s1
InChIKeyUWGPKTLNJMRCOS-GJZGRUSLSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one with MolForge

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Related Compounds

methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate
CID 102028935
3-hex-1-ynyl-2-phenylcyclohexan-1-one
CID 72778560
2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
CID 10733693
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
2-hept-6-enylcyclopentan-1-one
CID 107007757
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 134944405
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
3-(bromomethyl)-2-butylcyclohexan-1-one
CID 10911853
trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
CID 57173392
2-decylcyclopentan-1-one
CID 12823821

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one (CID 11443772) is cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one is C=CCC[C@@H]1C(=O)CCC[C@@H]1C#CCCCC.
What is the InChIKey of cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The InChIKey is UWGPKTLNJMRCOS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24O/c1-3-5-7-8-10-14-11-9-13-16(17)15(14)12-6-4-2/h4,14-15H,2-3,5-7,9,11-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one is sourced from PubChem (CID 11443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).