2-butyl-3-(hydroxymethyl)hexane-1,6-diol

C11H24O3 — CID 175072531

IUPAC2-butyl-3-(hydroxymethyl)hexane-1,6-diol
SMILESCCCCC(CO)C(CO)CCCO
InChIInChI=1S/C11H24O3/c1-2-3-5-10(8-13)11(9-14)6-4-7-12/h10-14H,2-9H2,1H3
InChIKeyBXHBKQHFGIAGEW-UHFFFAOYSA-N
MW204.31 g/mol
LogP1.17
Rot. Bonds9

About 2-butyl-3-(hydroxymethyl)hexane-1,6-diol

2-butyl-3-(hydroxymethyl)hexane-1,6-diol (PubChem CID 175072531) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is 2-butyl-3-(hydroxymethyl)hexane-1,6-diol.

Molecular Properties

Compound Name2-butyl-3-(hydroxymethyl)hexane-1,6-diol
PubChem CID175072531
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Name2-butyl-3-(hydroxymethyl)hexane-1,6-diol
SMILESCCCCC(CO)C(CO)CCCO
InChIInChI=1S/C11H24O3/c1-2-3-5-10(8-13)11(9-14)6-4-7-12/h10-14H,2-9H2,1H3
InChIKeyBXHBKQHFGIAGEW-UHFFFAOYSA-N
XLogP1.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(hydroxymethyl)hexane-1,6-diol?
The IUPAC name of 2-butyl-3-(hydroxymethyl)hexane-1,6-diol (CID 175072531) is 2-butyl-3-(hydroxymethyl)hexane-1,6-diol.
What is the SMILES notation for 2-butyl-3-(hydroxymethyl)hexane-1,6-diol?
The canonical SMILES for 2-butyl-3-(hydroxymethyl)hexane-1,6-diol is CCCCC(CO)C(CO)CCCO.
What is the InChIKey of 2-butyl-3-(hydroxymethyl)hexane-1,6-diol?
The InChIKey is BXHBKQHFGIAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3/c1-2-3-5-10(8-13)11(9-14)6-4-7-12/h10-14H,2-9H2,1H3.
What are the key properties of 2-butyl-3-(hydroxymethyl)hexane-1,6-diol?
2-butyl-3-(hydroxymethyl)hexane-1,6-diol has a molecular weight of 204.31 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(hydroxymethyl)hexane-1,6-diol is sourced from PubChem (CID 175072531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).