2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol

C10H20O3 — CID 122643616

IUPAC2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCCCC(CO)(CO)CO
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-10(7-11,8-12)9-13/h2,11-13H,1,3-9H2
InChIKeyXHCSLCUESAXELX-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.70
Rot. Bonds8

About 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol

2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 122643616) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID122643616
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCCCC(CO)(CO)CO
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-10(7-11,8-12)9-13/h2,11-13H,1,3-9H2
InChIKeyXHCSLCUESAXELX-UHFFFAOYSA-N
XLogP0.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.70
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-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol (CID 122643616) is 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol is C=CCCCCC(CO)(CO)CO.
What is the InChIKey of 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is XHCSLCUESAXELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-2-3-4-5-6-10(7-11,8-12)9-13/h2,11-13H,1,3-9H2.
What are the key properties of 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol?
2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 188.27 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 122643616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).