1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone

C17H26O — CID 6441798

IUPAC1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone
SMILESCC(=O)/C1=C(C)/C(C)=C(C)\C=C/CCCCCC1
InChIInChI=1S/C17H26O/c1-13-11-9-7-5-6-8-10-12-17(16(4)18)15(3)14(13)2/h9,11H,5-8,10,12H2,1-4H3/b11-9-,14-13-,17-15+
InChIKeyNUEJKVHPFVKGKP-HZLMAEHRSA-N
MW246.39 g/mol
LogP5.14
Rot. Bonds1

About 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone

1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone (PubChem CID 6441798) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone
PubChem CID6441798
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone
SMILESCC(=O)/C1=C(C)/C(C)=C(C)\C=C/CCCCCC1
InChIInChI=1S/C17H26O/c1-13-11-9-7-5-6-8-10-12-17(16(4)18)15(3)14(13)2/h9,11H,5-8,10,12H2,1-4H3/b11-9-,14-13-,17-15+
InChIKeyNUEJKVHPFVKGKP-HZLMAEHRSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone?
The IUPAC name of 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone (CID 6441798) is 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone.
What is the SMILES notation for 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone?
The canonical SMILES for 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone is CC(=O)/C1=C(C)/C(C)=C(C)\C=C/CCCCCC1.
What is the InChIKey of 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone?
The InChIKey is NUEJKVHPFVKGKP-HZLMAEHRSA-N. The full InChI is InChI=1S/C17H26O/c1-13-11-9-7-5-6-8-10-12-17(16(4)18)15(3)14(13)2/h9,11H,5-8,10,12H2,1-4H3/b11-9-,14-13-,17-15+.
What are the key properties of 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone?
1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone has a molecular weight of 246.39 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z,5Z)-2,3,4-trimethylcyclododeca-1,3,5-trien-1-yl]ethanone is sourced from PubChem (CID 6441798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).