1-(2-propylhexoxy)butan-2-ol

C13H28O2 — CID 58918426

IUPAC1-(2-propylhexoxy)butan-2-ol
SMILESCCCCC(CCC)COCC(O)CC
InChIInChI=1S/C13H28O2/c1-4-7-9-12(8-5-2)10-15-11-13(14)6-3/h12-14H,4-11H2,1-3H3
InChIKeyLXTZFSLBYGFMJL-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.38
Rot. Bonds10

About 1-(2-propylhexoxy)butan-2-ol

1-(2-propylhexoxy)butan-2-ol (PubChem CID 58918426) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-(2-propylhexoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-propylhexoxy)butan-2-ol
PubChem CID58918426
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-(2-propylhexoxy)butan-2-ol
SMILESCCCCC(CCC)COCC(O)CC
InChIInChI=1S/C13H28O2/c1-4-7-9-12(8-5-2)10-15-11-13(14)6-3/h12-14H,4-11H2,1-3H3
InChIKeyLXTZFSLBYGFMJL-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-propylhexoxy)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88753128
CID 88753128
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
4-(2-propylheptoxymethyl)nonane
CID 56652319
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
ethoxyethane;3-(2-ethylhexoxy)propane-1,2-diol
CID 87069112
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol
CID 98160403
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
(2R)-1-butoxybutan-2-ol
CID 27255938
3-(2-hydroxybutoxy)-2-(2-hydroxybutoxymethyl)propan-1-ol
CID 164930763

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylhexoxy)butan-2-ol?
The IUPAC name of 1-(2-propylhexoxy)butan-2-ol (CID 58918426) is 1-(2-propylhexoxy)butan-2-ol.
What is the SMILES notation for 1-(2-propylhexoxy)butan-2-ol?
The canonical SMILES for 1-(2-propylhexoxy)butan-2-ol is CCCCC(CCC)COCC(O)CC.
What is the InChIKey of 1-(2-propylhexoxy)butan-2-ol?
The InChIKey is LXTZFSLBYGFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-7-9-12(8-5-2)10-15-11-13(14)6-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(2-propylhexoxy)butan-2-ol?
1-(2-propylhexoxy)butan-2-ol has a molecular weight of 216.36 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylhexoxy)butan-2-ol is sourced from PubChem (CID 58918426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).