2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one

C17H30O — CID 143883045

IUPAC2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one
SMILESC=C1CC(C(C)CC(=O)C(C)CC)CC(C)(C)C1
InChIInChI=1S/C17H30O/c1-7-13(3)16(18)9-14(4)15-8-12(2)10-17(5,6)11-15/h13-15H,2,7-11H2,1,3-6H3
InChIKeyLLFCCBKUHUIQPC-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.01
Rot. Bonds5

About 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one

2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one (PubChem CID 143883045) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one
PubChem CID143883045
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one
SMILESC=C1CC(C(C)CC(=O)C(C)CC)CC(C)(C)C1
InChIInChI=1S/C17H30O/c1-7-13(3)16(18)9-14(4)15-8-12(2)10-17(5,6)11-15/h13-15H,2,7-11H2,1,3-6H3
InChIKeyLLFCCBKUHUIQPC-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.01
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

2,5-dimethylheptan-4-one
CID 12580686
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898
(5S)-1,2-dihydroxy-5-methylheptan-4-one
CID 168860493
1,2-dihydroxy-5-methylheptan-4-one
CID 168860492
2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
CID 139912001
1-(1,3-dioxolan-2-yl)-3-methylpentan-2-one
CID 103543779
(1,2,2,5-tetramethylcyclopentyl) 2-methylbutanoate
CID 18731038
3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione
CID 143673499
(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one
CID 163502339
1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione
CID 66764212
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one?
The IUPAC name of 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one (CID 143883045) is 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one?
The canonical SMILES for 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one is C=C1CC(C(C)CC(=O)C(C)CC)CC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one?
The InChIKey is LLFCCBKUHUIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-7-13(3)16(18)9-14(4)15-8-12(2)10-17(5,6)11-15/h13-15H,2,7-11H2,1,3-6H3.
What are the key properties of 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one?
2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one has a molecular weight of 250.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-methylidenecyclohexyl)-5-methylheptan-4-one is sourced from PubChem (CID 143883045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).