1,4-dimethylcyclohexane;4-methylideneoctan-2-one

C17H32O — CID 142228416

IUPAC1,4-dimethylcyclohexane;4-methylideneoctan-2-one
SMILESC=C(CCCC)CC(C)=O.CC1CCC(C)CC1
InChIInChI=1S/C9H16O.C8H16/c1-4-5-6-8(2)7-9(3)10;1-7-3-5-8(2)6-4-7/h2,4-7H2,1,3H3;7-8H,3-6H2,1-2H3
InChIKeyFFNSBTLTMOAIEV-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.54
Rot. Bonds5

About 1,4-dimethylcyclohexane;4-methylideneoctan-2-one

1,4-dimethylcyclohexane;4-methylideneoctan-2-one (PubChem CID 142228416) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;4-methylideneoctan-2-one.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;4-methylideneoctan-2-one
PubChem CID142228416
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name1,4-dimethylcyclohexane;4-methylideneoctan-2-one
SMILESC=C(CCCC)CC(C)=O.CC1CCC(C)CC1
InChIInChI=1S/C9H16O.C8H16/c1-4-5-6-8(2)7-9(3)10;1-7-3-5-8(2)6-4-7/h2,4-7H2,1,3H3;7-8H,3-6H2,1-2H3
InChIKeyFFNSBTLTMOAIEV-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.54
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

3-methylideneheptanoic acid
CID 13159262
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
3-methyl-5-methylidenenon-2-ene
CID 86209707
ethene;hexan-2-one
CID 88765599
pentane;pentane-2,4-dione
CID 91463121
cobalt(2+);octane-2,4-dione
CID 22152476
3-methylidenetetradecanoic acid
CID 89137857
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
2-methylbut-1-ene;N-(4-methylcyclohexyl)acetamide
CID 143490442
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
N-(3-oxobutanoyl)pentanamide
CID 86030828
tert-butyl 2,4-dimethylideneoctanoate
CID 13171544

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;4-methylideneoctan-2-one?
The IUPAC name of 1,4-dimethylcyclohexane;4-methylideneoctan-2-one (CID 142228416) is 1,4-dimethylcyclohexane;4-methylideneoctan-2-one.
What is the SMILES notation for 1,4-dimethylcyclohexane;4-methylideneoctan-2-one?
The canonical SMILES for 1,4-dimethylcyclohexane;4-methylideneoctan-2-one is C=C(CCCC)CC(C)=O.CC1CCC(C)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;4-methylideneoctan-2-one?
The InChIKey is FFNSBTLTMOAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C8H16/c1-4-5-6-8(2)7-9(3)10;1-7-3-5-8(2)6-4-7/h2,4-7H2,1,3H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;4-methylideneoctan-2-one?
1,4-dimethylcyclohexane;4-methylideneoctan-2-one has a molecular weight of 252.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;4-methylideneoctan-2-one is sourced from PubChem (CID 142228416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).