1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one

C15H24O — CID 57134465

IUPAC1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
SMILESCCCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h8-10,14H,5-7,11H2,1-4H3
InChIKeyAAMDTOSQEKQSBS-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.29
Rot. Bonds4

About 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one (PubChem CID 57134465) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
PubChem CID57134465
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
SMILESCCCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h8-10,14H,5-7,11H2,1-4H3
InChIKeyAAMDTOSQEKQSBS-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084
(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 23539746
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992
(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
CID 175525273
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
CID 66632011
(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 134262273
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
CID 90734680
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one (CID 57134465) is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The canonical SMILES for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one is CCCC(=O)C=CC1C(C)=CCCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The InChIKey is AAMDTOSQEKQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h8-10,14H,5-7,11H2,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one has a molecular weight of 220.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one is sourced from PubChem (CID 57134465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).