8-methyl-5-propan-2-ylnona-5,7-dien-2-one

C13H22O — CID 54145550

IUPAC8-methyl-5-propan-2-ylnona-5,7-dien-2-one
SMILESCC(=O)CCC(=CC=C(C)C)C(C)C
InChIInChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11H,7,9H2,1-5H3
InChIKeyOECZDEARAHSSQV-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.90
Rot. Bonds5

About 8-methyl-5-propan-2-ylnona-5,7-dien-2-one

8-methyl-5-propan-2-ylnona-5,7-dien-2-one (PubChem CID 54145550) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 8-methyl-5-propan-2-ylnona-5,7-dien-2-one.

Molecular Properties

Compound Name8-methyl-5-propan-2-ylnona-5,7-dien-2-one
PubChem CID54145550
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name8-methyl-5-propan-2-ylnona-5,7-dien-2-one
SMILESCC(=O)CCC(=CC=C(C)C)C(C)C
InChIInChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11H,7,9H2,1-5H3
InChIKeyOECZDEARAHSSQV-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-propan-2-ylnona-5,7-dien-2-one?
The IUPAC name of 8-methyl-5-propan-2-ylnona-5,7-dien-2-one (CID 54145550) is 8-methyl-5-propan-2-ylnona-5,7-dien-2-one.
What is the SMILES notation for 8-methyl-5-propan-2-ylnona-5,7-dien-2-one?
The canonical SMILES for 8-methyl-5-propan-2-ylnona-5,7-dien-2-one is CC(=O)CCC(=CC=C(C)C)C(C)C.
What is the InChIKey of 8-methyl-5-propan-2-ylnona-5,7-dien-2-one?
The InChIKey is OECZDEARAHSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11H,7,9H2,1-5H3.
What are the key properties of 8-methyl-5-propan-2-ylnona-5,7-dien-2-one?
8-methyl-5-propan-2-ylnona-5,7-dien-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-propan-2-ylnona-5,7-dien-2-one is sourced from PubChem (CID 54145550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).