(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one

C11H16O — CID 100937637

IUPAC(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one
SMILESC=CC(C)(C)C(=O)/C=C/C=C/C
InChIInChI=1S/C11H16O/c1-5-7-8-9-10(12)11(3,4)6-2/h5-9H,2H2,1,3-4H3/b7-5+,9-8+
InChIKeyKQWRKQOWCXEKJF-ZIRGRKGMSA-N
MW164.25 g/mol
LogP2.90
Rot. Bonds4

About (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one

(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one (PubChem CID 100937637) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one.

Molecular Properties

Compound Name(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one
PubChem CID100937637
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one
SMILESC=CC(C)(C)C(=O)/C=C/C=C/C
InChIInChI=1S/C11H16O/c1-5-7-8-9-10(12)11(3,4)6-2/h5-9H,2H2,1,3-4H3/b7-5+,9-8+
InChIKeyKQWRKQOWCXEKJF-ZIRGRKGMSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
octa-1,4,6-trien-3-one
CID 85299948
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one
CID 137469862
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one?
The IUPAC name of (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one (CID 100937637) is (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one.
What is the SMILES notation for (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one?
The canonical SMILES for (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one is C=CC(C)(C)C(=O)/C=C/C=C/C.
What is the InChIKey of (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one?
The InChIKey is KQWRKQOWCXEKJF-ZIRGRKGMSA-N. The full InChI is InChI=1S/C11H16O/c1-5-7-8-9-10(12)11(3,4)6-2/h5-9H,2H2,1,3-4H3/b7-5+,9-8+.
What are the key properties of (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one?
(5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one has a molecular weight of 164.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-3,3-dimethylnona-1,5,7-trien-4-one is sourced from PubChem (CID 100937637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).