1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone

C17H26O — CID 56843572

IUPAC1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone
SMILESCC(=O)C1C/C=C(\C)CCC/C(C)=C\C/C=C\1C
InChIInChI=1S/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h9-11,17H,5-8,12H2,1-4H3/b13-9-,14-11+,15-10-
InChIKeyVMLLTQWZZWQNHY-UJBHEYHDSA-N
MW246.39 g/mol
LogP4.99
Rot. Bonds1

About 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone

1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone (PubChem CID 56843572) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone
PubChem CID56843572
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone
SMILESCC(=O)C1C/C=C(\C)CCC/C(C)=C\C/C=C\1C
InChIInChI=1S/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h9-11,17H,5-8,12H2,1-4H3/b13-9-,14-11+,15-10-
InChIKeyVMLLTQWZZWQNHY-UJBHEYHDSA-N
XLogP4.99
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 ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone with MolForge

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Related Compounds

bis[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]methanone
CID 176887311
(3Z)-4-methylcyclooct-3-en-1-ol
CID 23092761
1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 92950860
1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 98101226
1-[(2E,5Z,9Z)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
CID 118541090
1-[(5E,9E)-2,7,8-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone
CID 173203615
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one
CID 23330257
(3Z,7Z,11E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-one
CID 6443383
2,6,12-trimethyl-9-propan-2-ylbicyclo[9.2.1]tetradeca-2,5,9-trien-12-ol
CID 163018172
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
CID 92840169

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone?
The IUPAC name of 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone (CID 56843572) is 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone.
What is the SMILES notation for 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone?
The canonical SMILES for 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone is CC(=O)C1C/C=C(\C)CCC/C(C)=C\C/C=C\1C.
What is the InChIKey of 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone?
The InChIKey is VMLLTQWZZWQNHY-UJBHEYHDSA-N. The full InChI is InChI=1S/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h9-11,17H,5-8,12H2,1-4H3/b13-9-,14-11+,15-10-.
What are the key properties of 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone?
1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone has a molecular weight of 246.39 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone is sourced from PubChem (CID 56843572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).