3-propyloctane-1,3-diol

C11H24O2 — CID 88923981

IUPAC3-propyloctane-1,3-diol
SMILESCCCCCC(O)(CCC)CCO
InChIInChI=1S/C11H24O2/c1-3-5-6-8-11(13,7-4-2)9-10-12/h12-13H,3-10H2,1-2H3
InChIKeyFIHSMLWZJPSUGQ-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.48
Rot. Bonds8

About 3-propyloctane-1,3-diol

3-propyloctane-1,3-diol (PubChem CID 88923981) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 3-propyloctane-1,3-diol.

Molecular Properties

Compound Name3-propyloctane-1,3-diol
PubChem CID88923981
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name3-propyloctane-1,3-diol
SMILESCCCCCC(O)(CCC)CCO
InChIInChI=1S/C11H24O2/c1-3-5-6-8-11(13,7-4-2)9-10-12/h12-13H,3-10H2,1-2H3
InChIKeyFIHSMLWZJPSUGQ-UHFFFAOYSA-N
XLogP2.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.48
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

3-butyldecane-1,3-diol
CID 88924042
4-decyltetradecane-1,4-diol
CID 170650453
2-propyloctane-1,2-diol
CID 88923937
12-propylpentadecane-1,12-diol
CID 146590856
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
3-(aminomethyl)tridecane-1,3-diol
CID 174422631
9-ethylheptadecan-9-ol
CID 86166082
5-ethylnonane-1,5-diol
CID 87121663
2-ethyltridecane-1,2-diol
CID 88923996
2-heptylhexane-1,2,6-triol
CID 22481106

Frequently Asked Questions

What is the IUPAC name of 3-propyloctane-1,3-diol?
The IUPAC name of 3-propyloctane-1,3-diol (CID 88923981) is 3-propyloctane-1,3-diol.
What is the SMILES notation for 3-propyloctane-1,3-diol?
The canonical SMILES for 3-propyloctane-1,3-diol is CCCCCC(O)(CCC)CCO.
What is the InChIKey of 3-propyloctane-1,3-diol?
The InChIKey is FIHSMLWZJPSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-3-5-6-8-11(13,7-4-2)9-10-12/h12-13H,3-10H2,1-2H3.
What are the key properties of 3-propyloctane-1,3-diol?
3-propyloctane-1,3-diol has a molecular weight of 188.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyloctane-1,3-diol is sourced from PubChem (CID 88923981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).