12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one

C17H30O2 — CID 54232249

IUPAC12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one
SMILESCCC(=O)C=C(C)C=CCC(C)CCC(C)(C)OC
InChIInChI=1S/C17H30O2/c1-7-16(18)13-15(3)10-8-9-14(2)11-12-17(4,5)19-6/h8,10,13-14H,7,9,11-12H2,1-6H3
InChIKeyQKCDJQTYWBDSOX-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.70
Rot. Bonds9

About 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one

12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one (PubChem CID 54232249) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one.

Molecular Properties

Compound Name12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one
PubChem CID54232249
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one
SMILESCCC(=O)C=C(C)C=CCC(C)CCC(C)(C)OC
InChIInChI=1S/C17H30O2/c1-7-16(18)13-15(3)10-8-9-14(2)11-12-17(4,5)19-6/h8,10,13-14H,7,9,11-12H2,1-6H3
InChIKeyQKCDJQTYWBDSOX-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one?
The IUPAC name of 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one (CID 54232249) is 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one.
What is the SMILES notation for 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one?
The canonical SMILES for 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one is CCC(=O)C=C(C)C=CCC(C)CCC(C)(C)OC.
What is the InChIKey of 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one?
The InChIKey is QKCDJQTYWBDSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-7-16(18)13-15(3)10-8-9-14(2)11-12-17(4,5)19-6/h8,10,13-14H,7,9,11-12H2,1-6H3.
What are the key properties of 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one?
12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one has a molecular weight of 266.42 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,9,12-trimethyltrideca-4,6-dien-3-one is sourced from PubChem (CID 54232249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).