(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one

C12H18O — CID 142133911

IUPAC(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one
SMILESC=C(C)/C=C(C)\C=C(\C)CC(C)=O
InChIInChI=1S/C12H18O/c1-9(2)6-10(3)7-11(4)8-12(5)13/h6-7H,1,8H2,2-5H3/b10-6-,11-7-
InChIKeyDAYUQHVQWXJLLA-SQXCDDPUSA-N
MW178.27 g/mol
LogP3.43
Rot. Bonds4

About (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one

(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one (PubChem CID 142133911) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one.

Molecular Properties

Compound Name(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one
PubChem CID142133911
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one
SMILESC=C(C)/C=C(C)\C=C(\C)CC(C)=O
InChIInChI=1S/C12H18O/c1-9(2)6-10(3)7-11(4)8-12(5)13/h6-7H,1,8H2,2-5H3/b10-6-,11-7-
InChIKeyDAYUQHVQWXJLLA-SQXCDDPUSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.43
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 (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one?
The IUPAC name of (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one (CID 142133911) is (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one.
What is the SMILES notation for (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one?
The canonical SMILES for (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one is C=C(C)/C=C(C)\C=C(\C)CC(C)=O.
What is the InChIKey of (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one?
The InChIKey is DAYUQHVQWXJLLA-SQXCDDPUSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)6-10(3)7-11(4)8-12(5)13/h6-7H,1,8H2,2-5H3/b10-6-,11-7-.
What are the key properties of (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one?
(4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4,6,8-trimethylnona-4,6,8-trien-2-one is sourced from PubChem (CID 142133911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).