2-hexyl-3-methylbutane-1,3-diol

C11H24O2 — CID 174875016

IUPAC2-hexyl-3-methylbutane-1,3-diol
SMILESCCCCCCC(CO)C(C)(C)O
InChIInChI=1S/C11H24O2/c1-4-5-6-7-8-10(9-12)11(2,3)13/h10,12-13H,4-9H2,1-3H3
InChIKeyQAJBUTKOQSIHFW-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.34
Rot. Bonds7

About 2-hexyl-3-methylbutane-1,3-diol

2-hexyl-3-methylbutane-1,3-diol (PubChem CID 174875016) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 2-hexyl-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name2-hexyl-3-methylbutane-1,3-diol
PubChem CID174875016
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name2-hexyl-3-methylbutane-1,3-diol
SMILESCCCCCCC(CO)C(C)(C)O
InChIInChI=1S/C11H24O2/c1-4-5-6-7-8-10(9-12)11(2,3)13/h10,12-13H,4-9H2,1-3H3
InChIKeyQAJBUTKOQSIHFW-UHFFFAOYSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-butyl-3-methylbutane-1,3-diol
CID 139881591
3-ethyl-2-methylundecan-2-ol
CID 91236413
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
9-tert-butylhenicosane
CID 150708915
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
CID 142633562
2-methyl-3-propan-2-yl-4-propylundecan-3-ol
CID 150563950
(2R)-2-methyloctadecan-1-ol
CID 122453872

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylbutane-1,3-diol?
The IUPAC name of 2-hexyl-3-methylbutane-1,3-diol (CID 174875016) is 2-hexyl-3-methylbutane-1,3-diol.
What is the SMILES notation for 2-hexyl-3-methylbutane-1,3-diol?
The canonical SMILES for 2-hexyl-3-methylbutane-1,3-diol is CCCCCCC(CO)C(C)(C)O.
What is the InChIKey of 2-hexyl-3-methylbutane-1,3-diol?
The InChIKey is QAJBUTKOQSIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-4-5-6-7-8-10(9-12)11(2,3)13/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 2-hexyl-3-methylbutane-1,3-diol?
2-hexyl-3-methylbutane-1,3-diol has a molecular weight of 188.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylbutane-1,3-diol is sourced from PubChem (CID 174875016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).