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

C10H22O2 — CID 14742514

IUPAC2-butyl-2-methylpentane-1,3-diol
SMILESCCCCC(C)(CO)C(O)CC
InChIInChI=1S/C10H22O2/c1-4-6-7-10(3,8-11)9(12)5-2/h9,11-12H,4-8H2,1-3H3
InChIKeyAPOONVFBNALMDL-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.95
Rot. Bonds6

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

2-butyl-2-methylpentane-1,3-diol (PubChem CID 14742514) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 2-butyl-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-methylpentane-1,3-diol
PubChem CID14742514
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name2-butyl-2-methylpentane-1,3-diol
SMILESCCCCC(C)(CO)C(O)CC
InChIInChI=1S/C10H22O2/c1-4-6-7-10(3,8-11)9(12)5-2/h9,11-12H,4-8H2,1-3H3
InChIKeyAPOONVFBNALMDL-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methylpentane-1,3-diol?
The IUPAC name of 2-butyl-2-methylpentane-1,3-diol (CID 14742514) is 2-butyl-2-methylpentane-1,3-diol.
What is the SMILES notation for 2-butyl-2-methylpentane-1,3-diol?
The canonical SMILES for 2-butyl-2-methylpentane-1,3-diol is CCCCC(C)(CO)C(O)CC.
What is the InChIKey of 2-butyl-2-methylpentane-1,3-diol?
The InChIKey is APOONVFBNALMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-6-7-10(3,8-11)9(12)5-2/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 2-butyl-2-methylpentane-1,3-diol?
2-butyl-2-methylpentane-1,3-diol has a molecular weight of 174.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methylpentane-1,3-diol is sourced from PubChem (CID 14742514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).