(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one

C16H24O — CID 18653756

IUPAC(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
SMILESCC1=C(C/C=C(\C)CC=C=O)C(C)(C)CCC1
InChIInChI=1S/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6,9H,5,7-8,10-11H2,1-4H3/b13-9+
InChIKeyDKRZRHBMKBTNLL-UKTHLTGXSA-N
MW232.37 g/mol
LogP4.63
Rot. Bonds4

About (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one

(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one (PubChem CID 18653756) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one.

Molecular Properties

Compound Name(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
PubChem CID18653756
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
SMILESCC1=C(C/C=C(\C)CC=C=O)C(C)(C)CCC1
InChIInChI=1S/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6,9H,5,7-8,10-11H2,1-4H3/b13-9+
InChIKeyDKRZRHBMKBTNLL-UKTHLTGXSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
CID 89310788
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
1,3,3-trimethyl-2-[(1E,7E,9E,11Z,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
CID 162639675
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
CID 95560404
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 11163804
[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 54523864

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one?
The IUPAC name of (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one (CID 18653756) is (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one.
What is the SMILES notation for (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one?
The canonical SMILES for (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one is CC1=C(C/C=C(\C)CC=C=O)C(C)(C)CCC1.
What is the InChIKey of (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one?
The InChIKey is DKRZRHBMKBTNLL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6,9H,5,7-8,10-11H2,1-4H3/b13-9+.
What are the key properties of (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one?
(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one is sourced from PubChem (CID 18653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).