acetic acid;ethenyl 16,16-dimethylheptadecanoate

C23H44O4 — CID 174796170

IUPACacetic acid;ethenyl 16,16-dimethylheptadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCC(C)(C)C.CC(=O)O
InChIInChI=1S/C21H40O2.C2H4O2/c1-5-23-20(22)18-16-14-12-10-8-6-7-9-11-13-15-17-19-21(2,3)4;1-2(3)4/h5H,1,6-19H2,2-4H3;1H3,(H,3,4)
InChIKeyUPBSRXVDZNNIRT-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.27
Rot. Bonds15

About acetic acid;ethenyl 16,16-dimethylheptadecanoate

acetic acid;ethenyl 16,16-dimethylheptadecanoate (PubChem CID 174796170) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is acetic acid;ethenyl 16,16-dimethylheptadecanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 16,16-dimethylheptadecanoate
PubChem CID174796170
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Nameacetic acid;ethenyl 16,16-dimethylheptadecanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCC(C)(C)C.CC(=O)O
InChIInChI=1S/C21H40O2.C2H4O2/c1-5-23-20(22)18-16-14-12-10-8-6-7-9-11-13-15-17-19-21(2,3)4;1-2(3)4/h5H,1,6-19H2,2-4H3;1H3,(H,3,4)
InChIKeyUPBSRXVDZNNIRT-UHFFFAOYSA-N
XLogP7.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.27
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

acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethenyl 22,22-dimethyltricosanoate
CID 141448419
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
CID 173426194
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
acetic acid;ethenyl octadecanoate
CID 87067593
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
bis(ethenyl) hexanedioate
CID 19997
acetic acid;ethenyl 18-methylnonadecanoate
CID 174796049

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 16,16-dimethylheptadecanoate?
The IUPAC name of acetic acid;ethenyl 16,16-dimethylheptadecanoate (CID 174796170) is acetic acid;ethenyl 16,16-dimethylheptadecanoate.
What is the SMILES notation for acetic acid;ethenyl 16,16-dimethylheptadecanoate?
The canonical SMILES for acetic acid;ethenyl 16,16-dimethylheptadecanoate is C=COC(=O)CCCCCCCCCCCCCCC(C)(C)C.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 16,16-dimethylheptadecanoate?
The InChIKey is UPBSRXVDZNNIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C2H4O2/c1-5-23-20(22)18-16-14-12-10-8-6-7-9-11-13-15-17-19-21(2,3)4;1-2(3)4/h5H,1,6-19H2,2-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 16,16-dimethylheptadecanoate?
acetic acid;ethenyl 16,16-dimethylheptadecanoate has a molecular weight of 384.60 g/mol, XLogP of 7.27, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 16,16-dimethylheptadecanoate is sourced from PubChem (CID 174796170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).