(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one

C12H18O2 — CID 123269114

IUPAC(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one
SMILESC=CC(C)C(C)=C/C=C\C(=O)COC
InChIInChI=1S/C12H18O2/c1-5-10(2)11(3)7-6-8-12(13)9-14-4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7?
InChIKeyXNOTUVVPYZKGMA-QMQVDZOYSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds6

About (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one

(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one (PubChem CID 123269114) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one.

Molecular Properties

Compound Name(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one
PubChem CID123269114
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one
SMILESC=CC(C)C(C)=C/C=C\C(=O)COC
InChIInChI=1S/C12H18O2/c1-5-10(2)11(3)7-6-8-12(13)9-14-4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7?
InChIKeyXNOTUVVPYZKGMA-QMQVDZOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Oxospirilloxanthin
CID 16061269
2-Methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 12542182
2,4,6-Cycloheptatrien-1-one, 2-methoxy-4-(1-methylethyl)-
CID 10397353
2-Methoxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13931942
2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one
CID 73229446
2-Methoxy-4-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
CID 14845872
2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11357478
2-methoxy-5-[(E)-5-methyl-4-oxohex-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 12109749
4-Methyl-1-(2-methylpropoxy)pent-3-en-2-one
CID 135069525
2-Methoxy-5-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 12542181
2-Methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
CID 14948662
2-Hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one;methoxymethane
CID 20144937

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one?
The IUPAC name of (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one (CID 123269114) is (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one.
What is the SMILES notation for (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one?
The canonical SMILES for (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one is C=CC(C)C(C)=C/C=C\C(=O)COC.
What is the InChIKey of (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one?
The InChIKey is XNOTUVVPYZKGMA-QMQVDZOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10(2)11(3)7-6-8-12(13)9-14-4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7?.
What are the key properties of (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one?
(3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methoxy-6,7-dimethylnona-3,5,8-trien-2-one is sourced from PubChem (CID 123269114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).