1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one

C18H30O2 — CID 154089898

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-10-13-17(19)18(16-20-2)14-11-9-12-15-18/h11-12,14-15H,3-10,13,16H2,1-2H3
InChIKeyIUBUKFPCICNNTA-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.85
Rot. Bonds11

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one (PubChem CID 154089898) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one
PubChem CID154089898
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-10-13-17(19)18(16-20-2)14-11-9-12-15-18/h11-12,14-15H,3-10,13,16H2,1-2H3
InChIKeyIUBUKFPCICNNTA-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.85
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

ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
CID 11196756
Ethyl 1-methyl-7-oxocyclohept-2-ene-1-carboxylate
CID 14175074
1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one
CID 101491763
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 134830843
3-(5-Methoxycyclohexen-1-yl)-1-(1-methylcyclopropyl)propan-1-one
CID 21578148
ethyl 2-oxo-1-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 21601691
3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
CID 76764377
ethyl 1-[(E)-but-1-enyl]-2-oxocyclohexane-1-carboxylate
CID 18428482
(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966989
(1-Butenyl)-2-carboethoxy cyclohexanone
CID 54124948
(4S,5R,6R)-4-(cyclohexen-1-yl)-5-methoxy-6-methylocta-1,7-dien-3-one
CID 60115093
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67367971

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one (CID 154089898) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one is CCCCCCCCCC(=O)C1(COC)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one?
The InChIKey is IUBUKFPCICNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-6-7-8-10-13-17(19)18(16-20-2)14-11-9-12-15-18/h11-12,14-15H,3-10,13,16H2,1-2H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one is sourced from PubChem (CID 154089898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).