1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

C17H26O — CID 118541090

IUPAC1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
SMILESCC(=O)C1CC/C=C\C(C)C(C)/C=C\C/C=C/1C
InChIInChI=1S/C17H26O/c1-13-9-5-6-11-15(3)17(16(4)18)12-8-7-10-14(13)2/h5,7,9-11,13-14,17H,6,8,12H2,1-4H3/b9-5-,10-7-,15-11+
InChIKeyZTEQNJCQZLIKKA-QJKGBGACSA-N
MW246.39 g/mol
LogP4.71
Rot. Bonds1

About 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone (PubChem CID 118541090) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
PubChem CID118541090
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
SMILESCC(=O)C1CC/C=C\C(C)C(C)/C=C\C/C=C/1C
InChIInChI=1S/C17H26O/c1-13-9-5-6-11-15(3)17(16(4)18)12-8-7-10-14(13)2/h5,7,9-11,13-14,17H,6,8,12H2,1-4H3/b9-5-,10-7-,15-11+
InChIKeyZTEQNJCQZLIKKA-QJKGBGACSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone with MolForge

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Related Compounds

1-[(5E,9E)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
CID 173203615
1-(2-methylcyclohex-3-en-1-yl)ethanone
CID 14493390
1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 3085436
1-cyclopent-2-en-1-ylethanone
CID 12714402
(3R,4R)-3,4-dimethylcycloocta-1,5-diene
CID 129383569
1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone
CID 56843572
(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
CID 93498818
1-hydroxy-1-(2-methylcyclohex-3-en-1-yl)propan-2-one
CID 130026689
2-methylcyclohex-3-ene-1-carbonyl chloride
CID 45081350
(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one
CID 129216565
1-(2,3-dimethylcyclohex-3-en-1-yl)ethanone
CID 130029480
bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone
CID 176887311

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone?
The IUPAC name of 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone (CID 118541090) is 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone.
What is the SMILES notation for 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone?
The canonical SMILES for 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone is CC(=O)C1CC/C=C\C(C)C(C)/C=C\C/C=C/1C.
What is the InChIKey of 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone?
The InChIKey is ZTEQNJCQZLIKKA-QJKGBGACSA-N. The full InChI is InChI=1S/C17H26O/c1-13-9-5-6-11-15(3)17(16(4)18)12-8-7-10-14(13)2/h5,7,9-11,13-14,17H,6,8,12H2,1-4H3/b9-5-,10-7-,15-11+.
What are the key properties of 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone?
1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone has a molecular weight of 246.39 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone is sourced from PubChem (CID 118541090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).