1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one

C14H26O2 — CID 71418053

IUPAC1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one
SMILESCCC(=O)COC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C14H26O2/c1-6-11(15)10-16-12-13(2,3)8-7-9-14(12,4)5/h12H,6-10H2,1-5H3
InChIKeyKYKKOQODLQQCMT-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.59
Rot. Bonds4

About 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one

1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one (PubChem CID 71418053) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one.

Molecular Properties

Compound Name1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one
PubChem CID71418053
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one
SMILESCCC(=O)COC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C14H26O2/c1-6-11(15)10-16-12-13(2,3)8-7-9-14(12,4)5/h12H,6-10H2,1-5H3
InChIKeyKYKKOQODLQQCMT-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
1-(1-methylpiperidin-4-yl)oxybutan-2-one
CID 143481860
cis-ethyl (1S,6R)-6-ethyl-2,2-dimethylcyclohexane-1-carboxylate
CID 54441398
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
acetaldehyde;1-methoxybutan-2-one
CID 144521469
1-[1-(2-oxopropyl)piperidin-4-yl]oxybutan-2-one
CID 176576307
(1-methylcyclopropanecarbonyl) 1-methylcyclopropane-1-carboxylate
CID 150043485
1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911
N-(2,2-dimethylcyclopentyl)propanamide;ethane
CID 171523007
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one?
The IUPAC name of 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one (CID 71418053) is 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one.
What is the SMILES notation for 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one?
The canonical SMILES for 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one is CCC(=O)COC1C(C)(C)CCCC1(C)C.
What is the InChIKey of 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one?
The InChIKey is KYKKOQODLQQCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-11(15)10-16-12-13(2,3)8-7-9-14(12,4)5/h12H,6-10H2,1-5H3.
What are the key properties of 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one?
1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6,6-tetramethylcyclohexyl)oxybutan-2-one is sourced from PubChem (CID 71418053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).