2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate

C41H78O5 — CID 89401156

IUPAC2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)OCC(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(44)38(35-41(45)46-37-39(43)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,38-39,42-43H,3-20,22,24-37H2,1-2H3/b23-21-
InChIKeyRLBAGLKYEWFBSO-LNVKXUELSA-N
MW651.07 g/mol
LogP11.76
Rot. Bonds37

About 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate

2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate (PubChem CID 89401156) has the molecular formula C41H78O5 and a molecular weight of 651.07 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
PubChem CID89401156
Molecular FormulaC41H78O5
Molecular Weight651.07 g/mol
Exact Mass650.58
IUPAC Name2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)OCC(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(44)38(35-41(45)46-37-39(43)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,38-39,42-43H,3-20,22,24-37H2,1-2H3/b23-21-
InChIKeyRLBAGLKYEWFBSO-LNVKXUELSA-N
XLogP11.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 511.76
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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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate?
The IUPAC name of 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate (CID 89401156) is 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate is CCCCCCCC/C=C\CCCCCC(CC(=O)OCC(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate?
The InChIKey is RLBAGLKYEWFBSO-LNVKXUELSA-N. The full InChI is InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(44)38(35-41(45)46-37-39(43)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,38-39,42-43H,3-20,22,24-37H2,1-2H3/b23-21-.
What are the key properties of 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate?
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate has a molecular weight of 651.07 g/mol, XLogP of 11.76, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate is sourced from PubChem (CID 89401156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).