2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol

C13H26O3 — CID 11521477

IUPAC2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
SMILESC=CCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2
InChIKeyUCZRDZLSGPULFD-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.87
Rot. Bonds11

About 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol

2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol (PubChem CID 11521477) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
PubChem CID11521477
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
SMILESC=CCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2
InChIKeyUCZRDZLSGPULFD-UHFFFAOYSA-N
XLogP1.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol (CID 11521477) is 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol is C=CCCCCCCCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol?
The InChIKey is UCZRDZLSGPULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-13(10-14,11-15)12-16/h2,14-16H,1,3-12H2.
What are the key properties of 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol?
2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol has a molecular weight of 230.35 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol is sourced from PubChem (CID 11521477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).