12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione

C41H76O5 — CID 91294429

IUPAC12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione
SMILESCCCCCC=CCC=CCCCCCC(C(=O)CCCCCCCCC)C(CC(=O)CCCCCCCCC)OCC(O)CO
InChIInChI=1S/C41H76O5/c1-4-7-10-13-16-17-18-19-20-21-24-26-29-32-39(40(45)33-30-27-23-15-12-9-6-3)41(46-36-38(44)35-42)34-37(43)31-28-25-22-14-11-8-5-2/h16-17,19-20,38-39,41-42,44H,4-15,18,21-36H2,1-3H3
InChIKeyFOPYSYRCWZICPV-UHFFFAOYSA-N
MW649.05 g/mol
LogP11.18
Rot. Bonds36

About 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione

12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione (PubChem CID 91294429) has the molecular formula C41H76O5 and a molecular weight of 649.05 g/mol. Its IUPAC name is 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione.

Molecular Properties

Compound Name12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione
PubChem CID91294429
Molecular FormulaC41H76O5
Molecular Weight649.05 g/mol
Exact Mass648.57
IUPAC Name12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione
SMILESCCCCCC=CCC=CCCCCCC(C(=O)CCCCCCCCC)C(CC(=O)CCCCCCCCC)OCC(O)CO
InChIInChI=1S/C41H76O5/c1-4-7-10-13-16-17-18-19-20-21-24-26-29-32-39(40(45)33-30-27-23-15-12-9-6-3)41(46-36-38(44)35-42)34-37(43)31-28-25-22-14-11-8-5-2/h16-17,19-20,38-39,41-42,44H,4-15,18,21-36H2,1-3H3
InChIKeyFOPYSYRCWZICPV-UHFFFAOYSA-N
XLogP11.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione?
The IUPAC name of 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione (CID 91294429) is 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione.
What is the SMILES notation for 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione?
The canonical SMILES for 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione is CCCCCC=CCC=CCCCCCC(C(=O)CCCCCCCCC)C(CC(=O)CCCCCCCCC)OCC(O)CO.
What is the InChIKey of 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione?
The InChIKey is FOPYSYRCWZICPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O5/c1-4-7-10-13-16-17-18-19-20-21-24-26-29-32-39(40(45)33-30-27-23-15-12-9-6-3)41(46-36-38(44)35-42)34-37(43)31-28-25-22-14-11-8-5-2/h16-17,19-20,38-39,41-42,44H,4-15,18,21-36H2,1-3H3.
What are the key properties of 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione?
12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione has a molecular weight of 649.05 g/mol, XLogP of 11.18, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione is sourced from PubChem (CID 91294429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).