3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol

C15H22O3 — CID 6441994

IUPAC3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
SMILESCC/C=C\C=C/C=C\C=C/C=C\OCC(O)CO
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3-,6-5-,8-7-,10-9-,12-11-
InChIKeyCQBOBCAMYWRTNO-UVIJKZMISA-N
MW250.34 g/mol
LogP2.50
Rot. Bonds9

About 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol

3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol (PubChem CID 6441994) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
PubChem CID6441994
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
SMILESCC/C=C\C=C/C=C\C=C/C=C\OCC(O)CO
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3-,6-5-,8-7-,10-9-,12-11-
InChIKeyCQBOBCAMYWRTNO-UVIJKZMISA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The IUPAC name of 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol (CID 6441994) is 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The canonical SMILES for 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol is CC/C=C\C=C/C=C\C=C/C=C\OCC(O)CO.
What is the InChIKey of 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The InChIKey is CQBOBCAMYWRTNO-UVIJKZMISA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3-,6-5-,8-7-,10-9-,12-11-.
What are the key properties of 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z,5Z,7Z,9Z)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol is sourced from PubChem (CID 6441994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).