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

C16H24O — CID 6612

IUPAC1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
SMILESC=CCCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
InChIKeyFXCYGAGBPZQRJE-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.46
Rot. Bonds5

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

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (PubChem CID 6612) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
PubChem CID6612
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
SMILESC=CCCC(=O)C=CC1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
InChIKeyFXCYGAGBPZQRJE-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.46
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

Carvone, (+)-
CID 16724
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CID 5372174
beta-Damascenone
CID 5366074
Alpha-Ionone
CID 5282108
beta-DAMASCONE
CID 5374527
Allyl-alpha-ionone
CID 5365976
alpha-Irone
CID 5371002
Methylionone
CID 5371084
Delta-Damascone
CID 5365916
ISO-alpha-METHYL IONONE
CID 5356787

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one?
The IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one (CID 6612) is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one?
The canonical SMILES for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one is C=CCCC(=O)C=CC1C(C)=CCCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one?
The InChIKey is FXCYGAGBPZQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one?
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one has a molecular weight of 232.37 g/mol, XLogP of 4.46, 5 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)hepta-1,6-dien-3-one is sourced from PubChem (CID 6612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).