acetic acid;ethenyl 18-methylnonadecanoate

C24H46O4 — CID 174796049

IUPACacetic acid;ethenyl 18-methylnonadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCC(C)C.CC(=O)O
InChIInChI=1S/C22H42O2.C2H4O2/c1-4-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(2)3;1-2(3)4/h4,21H,1,5-20H2,2-3H3;1H3,(H,3,4)
InChIKeyBABHLERWKCXZIF-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.66
Rot. Bonds18

About acetic acid;ethenyl 18-methylnonadecanoate

acetic acid;ethenyl 18-methylnonadecanoate (PubChem CID 174796049) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is acetic acid;ethenyl 18-methylnonadecanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 18-methylnonadecanoate
PubChem CID174796049
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Nameacetic acid;ethenyl 18-methylnonadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCC(C)C.CC(=O)O
InChIInChI=1S/C22H42O2.C2H4O2/c1-4-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(2)3;1-2(3)4/h4,21H,1,5-20H2,2-3H3;1H3,(H,3,4)
InChIKeyBABHLERWKCXZIF-UHFFFAOYSA-N
XLogP7.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.66
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 30-methylhentriacontanoate
CID 141448454
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
acetic acid;ethenyl octadecanoate
CID 87067593
bis(ethenyl) hexanedioate
CID 19997
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
acetic acid;ethenyl 11-trimethoxysilylundecanoate
CID 174383709
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936
ethenyl henpentacontanoate
CID 139683011
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 18-methylnonadecanoate?
The IUPAC name of acetic acid;ethenyl 18-methylnonadecanoate (CID 174796049) is acetic acid;ethenyl 18-methylnonadecanoate.
What is the SMILES notation for acetic acid;ethenyl 18-methylnonadecanoate?
The canonical SMILES for acetic acid;ethenyl 18-methylnonadecanoate is C=COC(=O)CCCCCCCCCCCCCCCCC(C)C.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 18-methylnonadecanoate?
The InChIKey is BABHLERWKCXZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C2H4O2/c1-4-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(2)3;1-2(3)4/h4,21H,1,5-20H2,2-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 18-methylnonadecanoate?
acetic acid;ethenyl 18-methylnonadecanoate has a molecular weight of 398.63 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 18-methylnonadecanoate is sourced from PubChem (CID 174796049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).