3-octyl-4-propylhexane-1,6-diol

C17H36O2 — CID 154092864

IUPAC3-octyl-4-propylhexane-1,6-diol
SMILESCCCCCCCCC(CCO)C(CCC)CCO
InChIInChI=1S/C17H36O2/c1-3-5-6-7-8-9-11-17(13-15-19)16(10-4-2)12-14-18/h16-19H,3-15H2,1-2H3
InChIKeyFWWUOAUVUCHQOT-UHFFFAOYSA-N
MW272.47 g/mol
LogP4.53
Rot. Bonds14

About 3-octyl-4-propylhexane-1,6-diol

3-octyl-4-propylhexane-1,6-diol (PubChem CID 154092864) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 3-octyl-4-propylhexane-1,6-diol.

Molecular Properties

Compound Name3-octyl-4-propylhexane-1,6-diol
PubChem CID154092864
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name3-octyl-4-propylhexane-1,6-diol
SMILESCCCCCCCCC(CCO)C(CCC)CCO
InChIInChI=1S/C17H36O2/c1-3-5-6-7-8-9-11-17(13-15-19)16(10-4-2)12-14-18/h16-19H,3-15H2,1-2H3
InChIKeyFWWUOAUVUCHQOT-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.47
LogP ≤ 54.53
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-heptacosan-14-ylbutane-1,4-diol
CID 89333214
7,8-dipropyltetradecane
CID 530307
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
6,7-dipropyldodecane
CID 529940
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
7-ethyl-6-propyltridecane
CID 530352
3-(dichloromethyl)octan-1-ol
CID 87214929
8,9-dibutylhexadecane
CID 530025
3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
CID 88511699
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720

Frequently Asked Questions

What is the IUPAC name of 3-octyl-4-propylhexane-1,6-diol?
The IUPAC name of 3-octyl-4-propylhexane-1,6-diol (CID 154092864) is 3-octyl-4-propylhexane-1,6-diol.
What is the SMILES notation for 3-octyl-4-propylhexane-1,6-diol?
The canonical SMILES for 3-octyl-4-propylhexane-1,6-diol is CCCCCCCCC(CCO)C(CCC)CCO.
What is the InChIKey of 3-octyl-4-propylhexane-1,6-diol?
The InChIKey is FWWUOAUVUCHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-3-5-6-7-8-9-11-17(13-15-19)16(10-4-2)12-14-18/h16-19H,3-15H2,1-2H3.
What are the key properties of 3-octyl-4-propylhexane-1,6-diol?
3-octyl-4-propylhexane-1,6-diol has a molecular weight of 272.47 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-4-propylhexane-1,6-diol is sourced from PubChem (CID 154092864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).