3-butylnonane-1,4-diol

C13H28O2 — CID 87416344

IUPAC3-butylnonane-1,4-diol
SMILESCCCCCC(O)C(CCO)CCCC
InChIInChI=1S/C13H28O2/c1-3-5-7-9-13(15)12(10-11-14)8-6-4-2/h12-15H,3-11H2,1-2H3
InChIKeyWBJYWCIDTKDHHY-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.12
Rot. Bonds10

About 3-butylnonane-1,4-diol

3-butylnonane-1,4-diol (PubChem CID 87416344) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 3-butylnonane-1,4-diol.

Molecular Properties

Compound Name3-butylnonane-1,4-diol
PubChem CID87416344
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name3-butylnonane-1,4-diol
SMILESCCCCCC(O)C(CCO)CCCC
InChIInChI=1S/C13H28O2/c1-3-5-7-9-13(15)12(10-11-14)8-6-4-2/h12-15H,3-11H2,1-2H3
InChIKeyWBJYWCIDTKDHHY-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.12
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

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4-(2-hydroxyethyl)octane-1,5-diol
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4-ethyloctane-1,3-diol
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5-butylnonan-4-ol
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7-ethylpentadecan-8-ol
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3-octyl-4-propylhexane-1,6-diol
CID 154092864
6-ethyloctadecan-7-ol
CID 22321194
3-(dichloromethyl)octan-1-ol
CID 87214929
2-heptacosan-14-ylbutane-1,4-diol
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3-propylnonane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 3-butylnonane-1,4-diol?
The IUPAC name of 3-butylnonane-1,4-diol (CID 87416344) is 3-butylnonane-1,4-diol.
What is the SMILES notation for 3-butylnonane-1,4-diol?
The canonical SMILES for 3-butylnonane-1,4-diol is CCCCCC(O)C(CCO)CCCC.
What is the InChIKey of 3-butylnonane-1,4-diol?
The InChIKey is WBJYWCIDTKDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-3-5-7-9-13(15)12(10-11-14)8-6-4-2/h12-15H,3-11H2,1-2H3.
What are the key properties of 3-butylnonane-1,4-diol?
3-butylnonane-1,4-diol has a molecular weight of 216.36 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylnonane-1,4-diol is sourced from PubChem (CID 87416344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).