(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one

C12H18O — CID 5363803

IUPAC(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one
SMILESCC(=O)/C=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C12H18O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h7-9H,1-5H3/b9-7+
InChIKeyIALPRXVIEZJWFW-VQHVLOKHSA-N
MW178.27 g/mol
LogP3.28
Rot. Bonds3

About (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one

(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one (PubChem CID 5363803) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one.

Molecular Properties

Compound Name(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one
PubChem CID5363803
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one
SMILESCC(=O)/C=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C12H18O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h7-9H,1-5H3/b9-7+
InChIKeyIALPRXVIEZJWFW-VQHVLOKHSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate
CID 177383942
(E)-5,5,6,6-tetramethylhept-3-en-2-one
CID 12612667
2,2,5-trimethylhexa-3,4-dienamide
CID 13070339
(E)-5,5,5-trifluoropent-3-en-2-one
CID 162111874
5-hydroperoxy-5-methylhex-3-en-2-one
CID 165357980
(E)-hex-3-ene-2,5-dione
CID 5363639
tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate
CID 102082975
2,3,6-trimethylhepta-4,5-dien-3-ol
CID 12555430
5-tert-butyl-7,7-dimethylocta-3,5-dien-2-one
CID 71424970
(E)-5-hydroxy-5-methylnon-3-en-2-one
CID 87291888
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199

Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one?
The IUPAC name of (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one (CID 5363803) is (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one.
What is the SMILES notation for (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one?
The canonical SMILES for (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one is CC(=O)/C=C/C(C)(C)C=C=C(C)C.
What is the InChIKey of (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one?
The InChIKey is IALPRXVIEZJWFW-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h7-9H,1-5H3/b9-7+.
What are the key properties of (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one?
(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5,8-trimethylnona-3,6,7-trien-2-one is sourced from PubChem (CID 5363803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).