2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol

C25H48O2 — CID 163717104

IUPAC2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol
SMILESCCCC(C)C(C(C)CC)C(O)OC(C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H48O2/c1-6-14-20(4)23(19(3)7-2)24(26)27-25(5,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h19-24,26H,6-18H2,1-5H3
InChIKeyKOHVFDSRGASXLK-UHFFFAOYSA-N
MW380.66 g/mol
LogP7.34
Rot. Bonds10

About 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol

2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol (PubChem CID 163717104) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol.

Molecular Properties

Compound Name2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol
PubChem CID163717104
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol
SMILESCCCC(C)C(C(C)CC)C(O)OC(C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H48O2/c1-6-14-20(4)23(19(3)7-2)24(26)27-25(5,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h19-24,26H,6-18H2,1-5H3
InChIKeyKOHVFDSRGASXLK-UHFFFAOYSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dicyclopentylethoxy)ethanethiol
CID 126486621
1-cyclopentyl-4-methylhexan-3-ol
CID 115823411
[(2R)-3-methylhexan-2-yl]cyclopentane
CID 163746154
(3R)-3,4-dimethylheptane
CID 59819300
4-cycloheptyl-4-methylpentan-2-ol
CID 82923694
2,3-dimethyloctan-2-ylcyclohexane;ethane
CID 143333378
(1-cyclohexyl-1-pentoxyethyl)cyclohexane
CID 154983829
7-cyclohexyloctan-4-ol
CID 66612590
1-cyclooctyl-N,2-dimethylpentan-1-amine
CID 107893689
[(3R)-3-methylpentan-2-yl]cyclopentane
CID 144516432
1-(2-ethylcyclohexyl)-2-methylpentan-1-ol
CID 63899778
cyclohexane;pentan-2-ol
CID 67677243

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol?
The IUPAC name of 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol (CID 163717104) is 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol.
What is the SMILES notation for 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol?
The canonical SMILES for 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol is CCCC(C)C(C(C)CC)C(O)OC(C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol?
The InChIKey is KOHVFDSRGASXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-6-14-20(4)23(19(3)7-2)24(26)27-25(5,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h19-24,26H,6-18H2,1-5H3.
What are the key properties of 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol?
2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol has a molecular weight of 380.66 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol is sourced from PubChem (CID 163717104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).