ethane;1-(3-methylcyclohexyl)pent-4-en-1-one

C16H32O — CID 143043264

IUPACethane;1-(3-methylcyclohexyl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CCCC(C)C1.CC.CC
InChIInChI=1S/C12H20O.2C2H6/c1-3-4-8-12(13)11-7-5-6-10(2)9-11;2*1-2/h3,10-11H,1,4-9H2,2H3;2*1-2H3
InChIKeyJBFDNBIBBYXXSQ-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.40
Rot. Bonds4

About ethane;1-(3-methylcyclohexyl)pent-4-en-1-one

ethane;1-(3-methylcyclohexyl)pent-4-en-1-one (PubChem CID 143043264) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is ethane;1-(3-methylcyclohexyl)pent-4-en-1-one.

Molecular Properties

Compound Nameethane;1-(3-methylcyclohexyl)pent-4-en-1-one
PubChem CID143043264
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Nameethane;1-(3-methylcyclohexyl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CCCC(C)C1.CC.CC
InChIInChI=1S/C12H20O.2C2H6/c1-3-4-8-12(13)11-7-5-6-10(2)9-11;2*1-2/h3,10-11H,1,4-9H2,2H3;2*1-2H3
InChIKeyJBFDNBIBBYXXSQ-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylcyclopentyl)pent-4-en-1-one
CID 65403175
1-(3-aminocyclohexyl)pent-4-en-1-one
CID 116568806
1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171938408
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
4-methoxy-4-methyl-1-(3-methylcyclohexyl)pentan-1-one
CID 103035308
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
2-(4-ethylphenyl)-1-(3-methylcyclohexyl)ethanone
CID 63409929
4-pent-4-enoylazepan-2-one
CID 67914890
2-(tert-butylamino)-1-(3-methylcyclohexyl)ethanone
CID 116588854
1-(3-methylcyclohexyl)-2-(propylamino)ethanone
CID 116562801

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methylcyclohexyl)pent-4-en-1-one?
The IUPAC name of ethane;1-(3-methylcyclohexyl)pent-4-en-1-one (CID 143043264) is ethane;1-(3-methylcyclohexyl)pent-4-en-1-one.
What is the SMILES notation for ethane;1-(3-methylcyclohexyl)pent-4-en-1-one?
The canonical SMILES for ethane;1-(3-methylcyclohexyl)pent-4-en-1-one is C=CCCC(=O)C1CCCC(C)C1.CC.CC.
What is the InChIKey of ethane;1-(3-methylcyclohexyl)pent-4-en-1-one?
The InChIKey is JBFDNBIBBYXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O.2C2H6/c1-3-4-8-12(13)11-7-5-6-10(2)9-11;2*1-2/h3,10-11H,1,4-9H2,2H3;2*1-2H3.
What are the key properties of ethane;1-(3-methylcyclohexyl)pent-4-en-1-one?
ethane;1-(3-methylcyclohexyl)pent-4-en-1-one has a molecular weight of 240.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylcyclohexyl)pent-4-en-1-one is sourced from PubChem (CID 143043264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).