3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid

C27H48O6 — CID 101258108

IUPAC3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
SMILESC=CC(=O)OCCOC(=O)C(CCCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(23-25(28)29)27(31)33-22-21-32-26(30)4-2/h4,24H,2-3,5-23H2,1H3,(H,28,29)
InChIKeyPEXAQZFYZUELJM-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.00
Rot. Bonds24

About 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid

3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid (PubChem CID 101258108) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid.

Molecular Properties

Compound Name3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
PubChem CID101258108
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
SMILESC=CC(=O)OCCOC(=O)C(CCCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(23-25(28)29)27(31)33-22-21-32-26(30)4-2/h4,24H,2-3,5-23H2,1H3,(H,28,29)
InChIKeyPEXAQZFYZUELJM-UHFFFAOYSA-N
XLogP7.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
3-hydroxyheptadecyl prop-2-enoate
CID 89438234

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid?
The IUPAC name of 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid (CID 101258108) is 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid.
What is the SMILES notation for 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid?
The canonical SMILES for 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid is C=CC(=O)OCCOC(=O)C(CCCCCCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid?
The InChIKey is PEXAQZFYZUELJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(23-25(28)29)27(31)33-22-21-32-26(30)4-2/h4,24H,2-3,5-23H2,1H3,(H,28,29).
What are the key properties of 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid?
3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.00, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid is sourced from PubChem (CID 101258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).