acetic acid;ethenyl octadecanoate

C22H42O4 — CID 87067593

IUPACacetic acid;ethenyl octadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCC.CC(=O)O
InChIInChI=1S/C20H38O2.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2(3)4/h4H,2-3,5-19H2,1H3;1H3,(H,3,4)
InChIKeyHHEQOUCTOQVZSB-UHFFFAOYSA-N
MW370.57 g/mol
LogP7.03
Rot. Bonds17

About acetic acid;ethenyl octadecanoate

acetic acid;ethenyl octadecanoate (PubChem CID 87067593) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is acetic acid;ethenyl octadecanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl octadecanoate
PubChem CID87067593
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Nameacetic acid;ethenyl octadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCC.CC(=O)O
InChIInChI=1S/C20H38O2.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2(3)4/h4H,2-3,5-19H2,1H3;1H3,(H,3,4)
InChIKeyHHEQOUCTOQVZSB-UHFFFAOYSA-N
XLogP7.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 heptatriacontanoate
CID 139682782
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
bis(ethenyl) hexanedioate
CID 19997
ethenyl pentanoate;methoxyethene
CID 174843256
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 18-methylnonadecanoate
CID 174796049
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl octadecanoate?
The IUPAC name of acetic acid;ethenyl octadecanoate (CID 87067593) is acetic acid;ethenyl octadecanoate.
What is the SMILES notation for acetic acid;ethenyl octadecanoate?
The canonical SMILES for acetic acid;ethenyl octadecanoate is C=COC(=O)CCCCCCCCCCCCCCCCC.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl octadecanoate?
The InChIKey is HHEQOUCTOQVZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2(3)4/h4H,2-3,5-19H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl octadecanoate?
acetic acid;ethenyl octadecanoate has a molecular weight of 370.57 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl octadecanoate is sourced from PubChem (CID 87067593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).