prop-2-enyl 2-oxooctadecanoate

C21H38O3 — CID 140945960

IUPACprop-2-enyl 2-oxooctadecanoate
SMILESC=CCOC(=O)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(23)24-19-4-2/h4H,2-3,5-19H2,1H3
InChIKeyUVOLVLTWQNHWDP-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.16
Rot. Bonds18

About prop-2-enyl 2-oxooctadecanoate

prop-2-enyl 2-oxooctadecanoate (PubChem CID 140945960) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is prop-2-enyl 2-oxooctadecanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxooctadecanoate
PubChem CID140945960
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nameprop-2-enyl 2-oxooctadecanoate
SMILESC=CCOC(=O)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(23)24-19-4-2/h4H,2-3,5-19H2,1H3
InChIKeyUVOLVLTWQNHWDP-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
ethenyl 2-oxohexadecanoate
CID 57088883
hexadecyl 2-oxooctanoate
CID 145051782
ethyl 2-oxoheptanoate
CID 11745091
prop-2-enyl N-[(Z)-4-oxoundec-2-en-3-yl]carbamate
CID 131748625
prop-2-enyl 2,2-dimethyl-3-oxononanoate
CID 13005781
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
ethenyl tetracontanoate
CID 139682936
ethenyl octacosanoate
CID 54439588
ethenyl henpentacontanoate
CID 139683011

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-oxooctadecanoate?
The IUPAC name of prop-2-enyl 2-oxooctadecanoate (CID 140945960) is prop-2-enyl 2-oxooctadecanoate.
What is the SMILES notation for prop-2-enyl 2-oxooctadecanoate?
The canonical SMILES for prop-2-enyl 2-oxooctadecanoate is C=CCOC(=O)C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of prop-2-enyl 2-oxooctadecanoate?
The InChIKey is UVOLVLTWQNHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)21(23)24-19-4-2/h4H,2-3,5-19H2,1H3.
What are the key properties of prop-2-enyl 2-oxooctadecanoate?
prop-2-enyl 2-oxooctadecanoate has a molecular weight of 338.53 g/mol, XLogP of 6.16, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxooctadecanoate is sourced from PubChem (CID 140945960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).