3-butyl-3-ethyloctane-1,8-diol

C14H30O2 — CID 151923682

IUPAC3-butyl-3-ethyloctane-1,8-diol
SMILESCCCCC(CC)(CCO)CCCCCO
InChIInChI=1S/C14H30O2/c1-3-5-9-14(4-2,11-13-16)10-7-6-8-12-15/h15-16H,3-13H2,1-2H3
InChIKeySXHLQDOIMIGMGL-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.51
Rot. Bonds11

About 3-butyl-3-ethyloctane-1,8-diol

3-butyl-3-ethyloctane-1,8-diol (PubChem CID 151923682) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 3-butyl-3-ethyloctane-1,8-diol.

Molecular Properties

Compound Name3-butyl-3-ethyloctane-1,8-diol
PubChem CID151923682
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name3-butyl-3-ethyloctane-1,8-diol
SMILESCCCCC(CC)(CCO)CCCCCO
InChIInChI=1S/C14H30O2/c1-3-5-9-14(4-2,11-13-16)10-7-6-8-12-15/h15-16H,3-13H2,1-2H3
InChIKeySXHLQDOIMIGMGL-UHFFFAOYSA-N
XLogP3.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.51
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

2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
4,4-dibutyldodecan-1-ol
CID 87374441
3,3-diethylhexane-1,6-diol
CID 87792714
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
7-butyl-7-ethyltetradecane
CID 174665936
4,4-dibutyloctan-1-ol
CID 58892760
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
2-butyl-2-propylheptane-1,7-diol
CID 151269549
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
4-decyltetradecane-1,4-diol
CID 170650453
2-butyl-2-ethylpropane-1,3-diol
CID 87084275

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyloctane-1,8-diol?
The IUPAC name of 3-butyl-3-ethyloctane-1,8-diol (CID 151923682) is 3-butyl-3-ethyloctane-1,8-diol.
What is the SMILES notation for 3-butyl-3-ethyloctane-1,8-diol?
The canonical SMILES for 3-butyl-3-ethyloctane-1,8-diol is CCCCC(CC)(CCO)CCCCCO.
What is the InChIKey of 3-butyl-3-ethyloctane-1,8-diol?
The InChIKey is SXHLQDOIMIGMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-3-5-9-14(4-2,11-13-16)10-7-6-8-12-15/h15-16H,3-13H2,1-2H3.
What are the key properties of 3-butyl-3-ethyloctane-1,8-diol?
3-butyl-3-ethyloctane-1,8-diol has a molecular weight of 230.39 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyloctane-1,8-diol is sourced from PubChem (CID 151923682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).