(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one

C13H20O — CID 5370016

IUPAC(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C/C(=C(C)C)C(C)C
InChIInChI=1S/C13H20O/c1-10(2)13(11(3)4)9-7-6-8-12(5)14/h6-10H,1-5H3/b8-6+,9-7+
InChIKeyLCFOBRHBDWIKLH-CDJQDVQCSA-N
MW192.30 g/mol
LogP3.68
Rot. Bonds4

About (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one

(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one (PubChem CID 5370016) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one
PubChem CID5370016
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C/C(=C(C)C)C(C)C
InChIInChI=1S/C13H20O/c1-10(2)13(11(3)4)9-7-6-8-12(5)14/h6-10H,1-5H3/b8-6+,9-7+
InChIKeyLCFOBRHBDWIKLH-CDJQDVQCSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one (CID 5370016) is (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one is CC(=O)/C=C/C=C/C(=C(C)C)C(C)C.
What is the InChIKey of (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one?
The InChIKey is LCFOBRHBDWIKLH-CDJQDVQCSA-N. The full InChI is InChI=1S/C13H20O/c1-10(2)13(11(3)4)9-7-6-8-12(5)14/h6-10H,1-5H3/b8-6+,9-7+.
What are the key properties of (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one?
(3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-8-methyl-7-propan-2-ylnona-3,5,7-trien-2-one is sourced from PubChem (CID 5370016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).