docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

C32H58O6 — CID 170852340

IUPACdocosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48O2.C4H6O2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-4(5)6-2;1-2-3(4)5/h4H,2-3,5-24H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDWCGKBWCFSHIGG-UHFFFAOYSA-N
MW538.81 g/mol
LogP9.14
Rot. Bonds24

About docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 170852340) has the molecular formula C32H58O6 and a molecular weight of 538.81 g/mol. Its IUPAC name is docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namedocosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID170852340
Molecular FormulaC32H58O6
Molecular Weight538.81 g/mol
Exact Mass538.42
IUPAC Namedocosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48O2.C4H6O2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-4(5)6-2;1-2-3(4)5/h4H,2-3,5-24H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDWCGKBWCFSHIGG-UHFFFAOYSA-N
XLogP9.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 59.14
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

octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
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
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
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
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
chloroethene;octyl prop-2-enoate
CID 87386135

Frequently Asked Questions

What is the IUPAC name of docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (CID 170852340) is docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is DWCGKBWCFSHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2.C4H6O2.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2;1-3-4(5)6-2;1-2-3(4)5/h4H,2-3,5-24H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 538.81 g/mol, XLogP of 9.14, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 170852340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).