(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one

C18H30O — CID 172675316

IUPAC(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one
SMILESCC(=O)C/C=C/C(C)/C=C\[C@H]1[C@H](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/h6,8,11-12,14-15,17H,7,9-10,13H2,1-5H3/b8-6+,12-11-/t14?,15-,17+/m1/s1
InChIKeySJAFWLTZBBBFBP-HZEAKZNKSA-N
MW262.44 g/mol
LogP5.18
Rot. Bonds5

About (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one

(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one (PubChem CID 172675316) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one.

Molecular Properties

Compound Name(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one
PubChem CID172675316
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one
SMILESCC(=O)C/C=C/C(C)/C=C\[C@H]1[C@H](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/h6,8,11-12,14-15,17H,7,9-10,13H2,1-5H3/b8-6+,12-11-/t14?,15-,17+/m1/s1
InChIKeySJAFWLTZBBBFBP-HZEAKZNKSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.18
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 (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one?
The IUPAC name of (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one (CID 172675316) is (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one.
What is the SMILES notation for (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one?
The canonical SMILES for (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one is CC(=O)C/C=C/C(C)/C=C\[C@H]1[C@H](C)CCCC1(C)C.
What is the InChIKey of (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one?
The InChIKey is SJAFWLTZBBBFBP-HZEAKZNKSA-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/h6,8,11-12,14-15,17H,7,9-10,13H2,1-5H3/b8-6+,12-11-/t14?,15-,17+/m1/s1.
What are the key properties of (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one?
(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one has a molecular weight of 262.44 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one is sourced from PubChem (CID 172675316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).