(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate

C24H44O5 — CID 90964369

IUPAC(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(27)22(3)29-23(26)21(2)25/h11-12,21-22,25H,4-10,13-20H2,1-3H3
InChIKeyZFCGKVWVCGFZKH-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.88
Rot. Bonds19

About (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate

(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate (PubChem CID 90964369) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
PubChem CID90964369
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(27)22(3)29-23(26)21(2)25/h11-12,21-22,25H,4-10,13-20H2,1-3H3
InChIKeyZFCGKVWVCGFZKH-UHFFFAOYSA-N
XLogP5.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(E)-octadec-9-enyl] carbonate
CID 22342299
2,4-dimethylpentan-3-yl [(Z)-octadec-9-enyl] carbonate
CID 58356944
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
CID 140616883
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
CID 23672264
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313

Frequently Asked Questions

What is the IUPAC name of (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate?
The IUPAC name of (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate (CID 90964369) is (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate.
What is the SMILES notation for (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate?
The canonical SMILES for (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate is CCCCCCCCC=CCCCCCCCCOC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate?
The InChIKey is ZFCGKVWVCGFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(27)22(3)29-23(26)21(2)25/h11-12,21-22,25H,4-10,13-20H2,1-3H3.
What are the key properties of (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate?
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate has a molecular weight of 412.61 g/mol, XLogP of 5.88, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate is sourced from PubChem (CID 90964369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).