(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one

C18H30O — CID 5363699

IUPAC(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+
InChIKeyJJTXQCMHUFFVOF-RIYZIHGNSA-N
MW262.44 g/mol
LogP5.61
Rot. Bonds6

About (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one

(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one (PubChem CID 5363699) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one.

Molecular Properties

Compound Name(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
PubChem CID5363699
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+
InChIKeyJJTXQCMHUFFVOF-RIYZIHGNSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The IUPAC name of (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one (CID 5363699) is (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one.
What is the SMILES notation for (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The canonical SMILES for (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one is CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The InChIKey is JJTXQCMHUFFVOF-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+.
What are the key properties of (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one has a molecular weight of 262.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one is sourced from PubChem (CID 5363699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).