pentatriacontyl prop-2-enoate

C38H74O2 — CID 141309454

IUPACpentatriacontyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-38(39)4-2/h4H,2-3,5-37H2,1H3
InChIKeyRVUXLNMQTYDOCD-UHFFFAOYSA-N
MW563.01 g/mol
LogP13.61
Rot. Bonds35

About pentatriacontyl prop-2-enoate

pentatriacontyl prop-2-enoate (PubChem CID 141309454) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is pentatriacontyl prop-2-enoate.

Molecular Properties

Compound Namepentatriacontyl prop-2-enoate
PubChem CID141309454
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Namepentatriacontyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-38(39)4-2/h4H,2-3,5-37H2,1H3
InChIKeyRVUXLNMQTYDOCD-UHFFFAOYSA-N
XLogP13.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215
chloroethene;octyl prop-2-enoate
CID 87386135
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of pentatriacontyl prop-2-enoate?
The IUPAC name of pentatriacontyl prop-2-enoate (CID 141309454) is pentatriacontyl prop-2-enoate.
What is the SMILES notation for pentatriacontyl prop-2-enoate?
The canonical SMILES for pentatriacontyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentatriacontyl prop-2-enoate?
The InChIKey is RVUXLNMQTYDOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-38(39)4-2/h4H,2-3,5-37H2,1H3.
What are the key properties of pentatriacontyl prop-2-enoate?
pentatriacontyl prop-2-enoate has a molecular weight of 563.01 g/mol, XLogP of 13.61, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentatriacontyl prop-2-enoate is sourced from PubChem (CID 141309454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).