11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one

C17H28O3 — CID 57042220

IUPAC11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)C(=O)COC
InChIInChI=1S/C17H28O3/c1-6-17(4,19)12-8-10-14(2)9-7-11-15(3)16(18)13-20-5/h6,10-11,19H,1,7-9,12-13H2,2-5H3
InChIKeyOBRPRCASPSBCMW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.59
Rot. Bonds10

About 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one

11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one (PubChem CID 57042220) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one.

Molecular Properties

Compound Name11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one
PubChem CID57042220
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)C(=O)COC
InChIInChI=1S/C17H28O3/c1-6-17(4,19)12-8-10-14(2)9-7-11-15(3)16(18)13-20-5/h6,10-11,19H,1,7-9,12-13H2,2-5H3
InChIKeyOBRPRCASPSBCMW-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
(6E,10E,14S)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-one
CID 163027409
(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienamide
CID 10397471
(3S,6E)-3,7-dimethylnona-1,6-dien-3-ol
CID 38988672
2,6,10,14-tetramethylhexadeca-3,6,10,15-tetraene-2,14-diol
CID 163100315
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
3,7,11-trimethyldodeca-1,6,11-trien-3-ol
CID 54462600
(6E,14E)-10,11-ditert-butyl-3,7,14,18-tetramethylicosa-1,6,14,19-tetraene-3,18-diol
CID 134544188
acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 159991235
(3R,6E)-3,7,9,9-tetramethylundeca-1,6,10-trien-3-ol
CID 134861402
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one?
The IUPAC name of 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one (CID 57042220) is 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one.
What is the SMILES notation for 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one?
The canonical SMILES for 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one is C=CC(C)(O)CCC=C(C)CCC=C(C)C(=O)COC.
What is the InChIKey of 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one?
The InChIKey is OBRPRCASPSBCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-17(4,19)12-8-10-14(2)9-7-11-15(3)16(18)13-20-5/h6,10-11,19H,1,7-9,12-13H2,2-5H3.
What are the key properties of 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one?
11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1-methoxy-3,7,11-trimethyltrideca-3,7,12-trien-2-one is sourced from PubChem (CID 57042220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).