1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one

C17H32O2 — CID 70984403

IUPAC1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one
SMILESCCCCCCC(=O)COCC1C(C)CCCC1C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-11-16(18)12-19-13-17-14(2)9-8-10-15(17)3/h14-15,17H,4-13H2,1-3H3
InChIKeyBJJRCQGJEYODOS-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.61
Rot. Bonds9

About 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one

1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one (PubChem CID 70984403) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one.

Molecular Properties

Compound Name1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one
PubChem CID70984403
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one
SMILESCCCCCCC(=O)COCC1C(C)CCCC1C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-11-16(18)12-19-13-17-14(2)9-8-10-15(17)3/h14-15,17H,4-13H2,1-3H3
InChIKeyBJJRCQGJEYODOS-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
CID 67419967
1-hexoxyundecan-2-one
CID 57063853
1-ethoxyhexadecan-2-one
CID 58991968
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
1-methoxydecan-2-one
CID 10352423
1,4-dioctoxybutan-2-one
CID 71375550
1-(2,6-dimethylcyclohexyl)-1-methoxydecan-2-one
CID 118577342
1-cyclobutyldodecan-1-one
CID 115811550
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one?
The IUPAC name of 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one (CID 70984403) is 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one.
What is the SMILES notation for 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one?
The canonical SMILES for 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one is CCCCCCC(=O)COCC1C(C)CCCC1C.
What is the InChIKey of 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one?
The InChIKey is BJJRCQGJEYODOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-11-16(18)12-19-13-17-14(2)9-8-10-15(17)3/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one?
1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one has a molecular weight of 268.44 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylcyclohexyl)methoxy]octan-2-one is sourced from PubChem (CID 70984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).