(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one

C19H24O — CID 88837876

IUPAC(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C)=CC#C/C(C)=C/C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C19H24O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h8,10-12H,13H2,1-6H3/b15-10+,18-11+
InChIKeyXZTGSELVBIBMBZ-MIKCAUBTSA-N
MW268.40 g/mol
LogP4.77
Rot. Bonds1

About (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one

(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 88837876) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID88837876
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C)=CC#C/C(C)=C/C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C19H24O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h8,10-12H,13H2,1-6H3/b15-10+,18-11+
InChIKeyXZTGSELVBIBMBZ-MIKCAUBTSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one (CID 88837876) is (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one is CC(C)=CC#C/C(C)=C/C=C1\C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is XZTGSELVBIBMBZ-MIKCAUBTSA-N. The full InChI is InChI=1S/C19H24O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h8,10-12H,13H2,1-6H3/b15-10+,18-11+.
What are the key properties of (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
(4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 268.40 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E)-3,7-dimethylocta-2,6-dien-4-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 88837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).