ethenyl heptatriacontanoate

C39H76O2 — CID 139682782

IUPACethenyl heptatriacontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41-4-2/h4H,2-3,5-38H2,1H3
InChIKeyNNROPEDBCHAVLM-UHFFFAOYSA-N
MW577.04 g/mol
LogP14.35
Rot. Bonds36

About ethenyl heptatriacontanoate

ethenyl heptatriacontanoate (PubChem CID 139682782) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is ethenyl heptatriacontanoate.

Molecular Properties

Compound Nameethenyl heptatriacontanoate
PubChem CID139682782
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Nameethenyl heptatriacontanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41-4-2/h4H,2-3,5-38H2,1H3
InChIKeyNNROPEDBCHAVLM-UHFFFAOYSA-N
XLogP14.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethenyl octacosanoate
CID 54439588
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
acetic acid;ethenyl octadecanoate
CID 87067593
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
bis(ethenyl) hexanedioate
CID 19997
ethenyl pentanoate;methoxyethene
CID 174843256
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414

Frequently Asked Questions

What is the IUPAC name of ethenyl heptatriacontanoate?
The IUPAC name of ethenyl heptatriacontanoate (CID 139682782) is ethenyl heptatriacontanoate.
What is the SMILES notation for ethenyl heptatriacontanoate?
The canonical SMILES for ethenyl heptatriacontanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of ethenyl heptatriacontanoate?
The InChIKey is NNROPEDBCHAVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(40)41-4-2/h4H,2-3,5-38H2,1H3.
What are the key properties of ethenyl heptatriacontanoate?
ethenyl heptatriacontanoate has a molecular weight of 577.04 g/mol, XLogP of 14.35, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl heptatriacontanoate is sourced from PubChem (CID 139682782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).