(E)-5-methoxy-3,7-dimethylnon-3-en-2-one

C12H22O2 — CID 87291440

IUPAC(E)-5-methoxy-3,7-dimethylnon-3-en-2-one
SMILESCCC(C)CC(/C=C(\C)C(C)=O)OC
InChIInChI=1S/C12H22O2/c1-6-9(2)7-12(14-5)8-10(3)11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyOOVUHFCYGQBAAC-CSKARUKUSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds6

About (E)-5-methoxy-3,7-dimethylnon-3-en-2-one

(E)-5-methoxy-3,7-dimethylnon-3-en-2-one (PubChem CID 87291440) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-5-methoxy-3,7-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-3,7-dimethylnon-3-en-2-one
PubChem CID87291440
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-5-methoxy-3,7-dimethylnon-3-en-2-one
SMILESCCC(C)CC(/C=C(\C)C(C)=O)OC
InChIInChI=1S/C12H22O2/c1-6-9(2)7-12(14-5)8-10(3)11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyOOVUHFCYGQBAAC-CSKARUKUSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-3,7-dimethylnon-3-en-2-one?
The IUPAC name of (E)-5-methoxy-3,7-dimethylnon-3-en-2-one (CID 87291440) is (E)-5-methoxy-3,7-dimethylnon-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-3,7-dimethylnon-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-3,7-dimethylnon-3-en-2-one is CCC(C)CC(/C=C(\C)C(C)=O)OC.
What is the InChIKey of (E)-5-methoxy-3,7-dimethylnon-3-en-2-one?
The InChIKey is OOVUHFCYGQBAAC-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-9(2)7-12(14-5)8-10(3)11(4)13/h8-9,12H,6-7H2,1-5H3/b10-8+.
What are the key properties of (E)-5-methoxy-3,7-dimethylnon-3-en-2-one?
(E)-5-methoxy-3,7-dimethylnon-3-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-3,7-dimethylnon-3-en-2-one is sourced from PubChem (CID 87291440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).