(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one

C16H24O — CID 134944405

IUPAC(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
SMILESC=CCC[C@]1(C#CCCCC)CCCC(=O)C1
InChIInChI=1S/C16H24O/c1-3-5-7-8-12-16(11-6-4-2)13-9-10-15(17)14-16/h4H,2-3,5-7,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyAEWZGAFDDBXLRS-INIZCTEOSA-N
MW232.37 g/mol
LogP4.28
Rot. Bonds5

About (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one

(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one (PubChem CID 134944405) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
PubChem CID134944405
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
SMILESC=CCC[C@]1(C#CCCCC)CCCC(=O)C1
InChIInChI=1S/C16H24O/c1-3-5-7-8-12-16(11-6-4-2)13-9-10-15(17)14-16/h4H,2-3,5-7,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyAEWZGAFDDBXLRS-INIZCTEOSA-N
XLogP4.28
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 ≤ 54.28
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'}

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Related Compounds

2,2-dichloro-3-hex-1-ynyl-3-methylcyclohexan-1-one
CID 12023286
(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
CID 135060605
cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 11443772
(3R)-3-methyl-3-propylcyclohexan-1-one
CID 131183126
3-butyl-3-hydroperoxycyclohexan-1-one
CID 11412795
(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
(3S)-3-butyl-3-ethylcycloheptan-1-one
CID 102514499
3-hexyl-3-hydroperoxycyclohexan-1-one
CID 100966066
4,4-dipentylcycloheptan-1-one
CID 54342464
(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile
CID 15410919
cyclopentane;hept-1-ene
CID 159296541

Frequently Asked Questions

What is the IUPAC name of (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The IUPAC name of (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one (CID 134944405) is (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The canonical SMILES for (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one is C=CCC[C@]1(C#CCCCC)CCCC(=O)C1.
What is the InChIKey of (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
The InChIKey is AEWZGAFDDBXLRS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24O/c1-3-5-7-8-12-16(11-6-4-2)13-9-10-15(17)14-16/h4H,2-3,5-7,9-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one?
(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one is sourced from PubChem (CID 134944405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).