2-octa-1,3-dienyl-2-propylpropane-1,3-diol

C14H26O2 — CID 87739308

IUPAC2-octa-1,3-dienyl-2-propylpropane-1,3-diol
SMILESCCCCC=CC=CC(CO)(CO)CCC
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-9-11-14(12-15,13-16)10-4-2/h7-9,11,15-16H,3-6,10,12-13H2,1-2H3
InChIKeyVYDNODCTUPEWCL-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.06
Rot. Bonds9

About 2-octa-1,3-dienyl-2-propylpropane-1,3-diol

2-octa-1,3-dienyl-2-propylpropane-1,3-diol (PubChem CID 87739308) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-octa-1,3-dienyl-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-octa-1,3-dienyl-2-propylpropane-1,3-diol
PubChem CID87739308
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-octa-1,3-dienyl-2-propylpropane-1,3-diol
SMILESCCCCC=CC=CC(CO)(CO)CCC
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-9-11-14(12-15,13-16)10-4-2/h7-9,11,15-16H,3-6,10,12-13H2,1-2H3
InChIKeyVYDNODCTUPEWCL-UHFFFAOYSA-N
XLogP3.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octa-1,3-dienyl-2-propylpropane-1,3-diol?
The IUPAC name of 2-octa-1,3-dienyl-2-propylpropane-1,3-diol (CID 87739308) is 2-octa-1,3-dienyl-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-octa-1,3-dienyl-2-propylpropane-1,3-diol?
The canonical SMILES for 2-octa-1,3-dienyl-2-propylpropane-1,3-diol is CCCCC=CC=CC(CO)(CO)CCC.
What is the InChIKey of 2-octa-1,3-dienyl-2-propylpropane-1,3-diol?
The InChIKey is VYDNODCTUPEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-6-7-8-9-11-14(12-15,13-16)10-4-2/h7-9,11,15-16H,3-6,10,12-13H2,1-2H3.
What are the key properties of 2-octa-1,3-dienyl-2-propylpropane-1,3-diol?
2-octa-1,3-dienyl-2-propylpropane-1,3-diol has a molecular weight of 226.36 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octa-1,3-dienyl-2-propylpropane-1,3-diol is sourced from PubChem (CID 87739308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).