1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one

C15H24O2 — CID 172745121

IUPAC1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C15H24O2/c1-6-7-8-14(16)15(17-5)12(3)10-9-11(2)13(15)4/h10H,6-9H2,1-5H3
InChIKeyJPRJYCXMHOMBBG-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.82
Rot. Bonds5

About 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one

1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one (PubChem CID 172745121) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
PubChem CID172745121
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C15H24O2/c1-6-7-8-14(16)15(17-5)12(3)10-9-11(2)13(15)4/h10H,6-9H2,1-5H3
InChIKeyJPRJYCXMHOMBBG-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxocyclonerolidol
CID 13919629
(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
(2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 163033127
(6E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,19,26,30-tetraen-3-one
CID 172908657
(6E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908684
(6E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,19,26,30-tetraen-3-one
CID 172908687
(6E,10E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
CID 172908689
(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
CID 172908730
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
CID 12884535
1,5,7-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 86018488

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The IUPAC name of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one (CID 172745121) is 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The canonical SMILES for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one is CCCCC(=O)C1(OC)C(C)=CCC(C)=C1C.
What is the InChIKey of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The InChIKey is JPRJYCXMHOMBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-7-8-14(16)15(17-5)12(3)10-9-11(2)13(15)4/h10H,6-9H2,1-5H3.
What are the key properties of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)pentan-1-one is sourced from PubChem (CID 172745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).