2-butyl-2-ethyl-4-methylpentane-1,3-diol

C12H26O2 — CID 19375182

IUPAC2-butyl-2-ethyl-4-methylpentane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)C(C)C
InChIInChI=1S/C12H26O2/c1-5-7-8-12(6-2,9-13)11(14)10(3)4/h10-11,13-14H,5-9H2,1-4H3
InChIKeyACDFQERZOHPQGJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.58
Rot. Bonds7

About 2-butyl-2-ethyl-4-methylpentane-1,3-diol

2-butyl-2-ethyl-4-methylpentane-1,3-diol (PubChem CID 19375182) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-butyl-2-ethyl-4-methylpentane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-ethyl-4-methylpentane-1,3-diol
PubChem CID19375182
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-butyl-2-ethyl-4-methylpentane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)C(C)C
InChIInChI=1S/C12H26O2/c1-5-7-8-12(6-2,9-13)11(14)10(3)4/h10-11,13-14H,5-9H2,1-4H3
InChIKeyACDFQERZOHPQGJ-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-ethyl-1-hydroxy-2-(hydroxymethyl)hexyl]-trihydroxyphosphanium
CID 87960720
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
2,4,4-trimethyloctan-3-ol
CID 57242612
2-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
2-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
2,2-diethyloctane-1,1-diol
CID 18324063
5-ethyl-5-propan-2-yltetradecane
CID 123207557
4,4-diethylhexane-1,5-diol
CID 151120495
4-amino-2,2-dipentylbutane-1,3-diol
CID 88820796
2,4-dimethyl-2-propylpentane-1,3-diol
CID 19375233
3,3-diethyl-2-methyldodecane
CID 151072312

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethyl-4-methylpentane-1,3-diol?
The IUPAC name of 2-butyl-2-ethyl-4-methylpentane-1,3-diol (CID 19375182) is 2-butyl-2-ethyl-4-methylpentane-1,3-diol.
What is the SMILES notation for 2-butyl-2-ethyl-4-methylpentane-1,3-diol?
The canonical SMILES for 2-butyl-2-ethyl-4-methylpentane-1,3-diol is CCCCC(CC)(CO)C(O)C(C)C.
What is the InChIKey of 2-butyl-2-ethyl-4-methylpentane-1,3-diol?
The InChIKey is ACDFQERZOHPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-5-7-8-12(6-2,9-13)11(14)10(3)4/h10-11,13-14H,5-9H2,1-4H3.
What are the key properties of 2-butyl-2-ethyl-4-methylpentane-1,3-diol?
2-butyl-2-ethyl-4-methylpentane-1,3-diol has a molecular weight of 202.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-4-methylpentane-1,3-diol is sourced from PubChem (CID 19375182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).