1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one

C19H32O2 — CID 151559267

IUPAC1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one
SMILESCCCCCCCCCC(=O)C1(OC)C=CCC(C)=C1C
InChIInChI=1S/C19H32O2/c1-5-6-7-8-9-10-11-14-18(20)19(21-4)15-12-13-16(2)17(19)3/h12,15H,5-11,13-14H2,1-4H3
InChIKeyQCCYSXFUPRZHTL-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.38
Rot. Bonds10

About 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one

1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one (PubChem CID 151559267) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one
PubChem CID151559267
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one
SMILESCCCCCCCCCC(=O)C1(OC)C=CCC(C)=C1C
InChIInChI=1S/C19H32O2/c1-5-6-7-8-9-10-11-14-18(20)19(21-4)15-12-13-16(2)17(19)3/h12,15H,5-11,13-14H2,1-4H3
InChIKeyQCCYSXFUPRZHTL-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxocyclonerolidol
CID 13919629
(2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 163033127
1-Methoxybicyclo[3.2.2]non-6-en-2-one
CID 13378430
(E,6S,14R,23S,27R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-10-en-3-one
CID 445244
(19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-19,26,30-trien-3-one
CID 172908654
(14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,19,26,30-tetraen-3-one
CID 172908658
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908660
(10E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908685
(E,6R,10S,14R,19R,23R,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-20-en-3-one
CID 177692812
Tricyclo[7.2.2.0(3,8)]trideca-5,12-dien-2-one, 1-methoxy-4-methyl-
CID 573564
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one?
The IUPAC name of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one (CID 151559267) is 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one?
The canonical SMILES for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one is CCCCCCCCCC(=O)C1(OC)C=CCC(C)=C1C.
What is the InChIKey of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one?
The InChIKey is QCCYSXFUPRZHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-6-7-8-9-10-11-14-18(20)19(21-4)15-12-13-16(2)17(19)3/h12,15H,5-11,13-14H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one?
1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one has a molecular weight of 292.46 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)decan-1-one is sourced from PubChem (CID 151559267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).