2-heptylhexane-1,2,6-triol

C13H28O3 — CID 22481106

IUPAC2-heptylhexane-1,2,6-triol
SMILESCCCCCCCC(O)(CO)CCCCO
InChIInChI=1S/C13H28O3/c1-2-3-4-5-6-9-13(16,12-15)10-7-8-11-14/h14-16H,2-12H2,1H3
InChIKeyPHONKNKZYHRSNR-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.23
Rot. Bonds11

About 2-heptylhexane-1,2,6-triol

2-heptylhexane-1,2,6-triol (PubChem CID 22481106) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 2-heptylhexane-1,2,6-triol.

Molecular Properties

Compound Name2-heptylhexane-1,2,6-triol
PubChem CID22481106
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name2-heptylhexane-1,2,6-triol
SMILESCCCCCCCC(O)(CO)CCCCO
InChIInChI=1S/C13H28O3/c1-2-3-4-5-6-9-13(16,12-15)10-7-8-11-14/h14-16H,2-12H2,1H3
InChIKeyPHONKNKZYHRSNR-UHFFFAOYSA-N
XLogP2.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-decyltetradecane-1,4-diol
CID 170650453
2-butyltetradecane-1,2-diol
CID 88924076
2-propyloctane-1,2-diol
CID 88923937
(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568
(2S)-2-(chloromethyl)hexadecane-1,2-diol
CID 13226351
2-ethyltridecane-1,2-diol
CID 88923996
12-propylpentadecane-1,12-diol
CID 146590856
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
3-butyldecane-1,3-diol
CID 88924042

Frequently Asked Questions

What is the IUPAC name of 2-heptylhexane-1,2,6-triol?
The IUPAC name of 2-heptylhexane-1,2,6-triol (CID 22481106) is 2-heptylhexane-1,2,6-triol.
What is the SMILES notation for 2-heptylhexane-1,2,6-triol?
The canonical SMILES for 2-heptylhexane-1,2,6-triol is CCCCCCCC(O)(CO)CCCCO.
What is the InChIKey of 2-heptylhexane-1,2,6-triol?
The InChIKey is PHONKNKZYHRSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-2-3-4-5-6-9-13(16,12-15)10-7-8-11-14/h14-16H,2-12H2,1H3.
What are the key properties of 2-heptylhexane-1,2,6-triol?
2-heptylhexane-1,2,6-triol has a molecular weight of 232.36 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylhexane-1,2,6-triol is sourced from PubChem (CID 22481106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).