2-butylhexane-1,3-diol

C10H22O2 — CID 18522832

IUPAC2-butylhexane-1,3-diol
SMILESCCCCC(CO)C(O)CCC
InChIInChI=1S/C10H22O2/c1-3-5-7-9(8-11)10(12)6-4-2/h9-12H,3-8H2,1-2H3
InChIKeySRGPJDQJZJEVTK-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.95
Rot. Bonds7

About 2-butylhexane-1,3-diol

2-butylhexane-1,3-diol (PubChem CID 18522832) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 2-butylhexane-1,3-diol.

Molecular Properties

Compound Name2-butylhexane-1,3-diol
PubChem CID18522832
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name2-butylhexane-1,3-diol
SMILESCCCCC(CO)C(O)CCC
InChIInChI=1S/C10H22O2/c1-3-5-7-9(8-11)10(12)6-4-2/h9-12H,3-8H2,1-2H3
InChIKeySRGPJDQJZJEVTK-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

5-butylnonan-4-ol
CID 173066814
2-butyl-3-propylbutane-1,4-diol
CID 87266771
1-amino-2-butylpropane-1,3-diol
CID 174805144
2-butyl-3-(hydroxymethyl)hexane-1,6-diol
CID 175072531
5-butylundecan-6-ol
CID 89253058
2,3,4-tributylpentane-1,5-diol
CID 174428369
4-ethyloctane-1,3-diol
CID 57022453
4-(2-hydroxyethyl)octane-1,5-diol
CID 173344574
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
CID 175029890
2-ethylhexane-1,3-diol;octane-1,3-diol
CID 160572905
3-butylnonane-1,4-diol
CID 87416344

Frequently Asked Questions

What is the IUPAC name of 2-butylhexane-1,3-diol?
The IUPAC name of 2-butylhexane-1,3-diol (CID 18522832) is 2-butylhexane-1,3-diol.
What is the SMILES notation for 2-butylhexane-1,3-diol?
The canonical SMILES for 2-butylhexane-1,3-diol is CCCCC(CO)C(O)CCC.
What is the InChIKey of 2-butylhexane-1,3-diol?
The InChIKey is SRGPJDQJZJEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-3-5-7-9(8-11)10(12)6-4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-butylhexane-1,3-diol?
2-butylhexane-1,3-diol has a molecular weight of 174.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexane-1,3-diol is sourced from PubChem (CID 18522832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).