ethene;methyl 2,2-diacetyloctadecanoate

C25H46O4 — CID 88843379

IUPACethene;methyl 2,2-diacetyloctadecanoate
SMILESC=C.CCCCCCCCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)OC
InChIInChI=1S/C23H42O4.C2H4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20(2)24,21(3)25)22(26)27-4;1-2/h5-19H2,1-4H3;1-2H2
InChIKeyRPSRASNIFFBEMP-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.00
Rot. Bonds18

About ethene;methyl 2,2-diacetyloctadecanoate

ethene;methyl 2,2-diacetyloctadecanoate (PubChem CID 88843379) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is ethene;methyl 2,2-diacetyloctadecanoate.

Molecular Properties

Compound Nameethene;methyl 2,2-diacetyloctadecanoate
PubChem CID88843379
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Nameethene;methyl 2,2-diacetyloctadecanoate
SMILESC=C.CCCCCCCCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)OC
InChIInChI=1S/C23H42O4.C2H4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20(2)24,21(3)25)22(26)27-4;1-2/h5-19H2,1-4H3;1-2H2
InChIKeyRPSRASNIFFBEMP-UHFFFAOYSA-N
XLogP7.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 2-chloro-2-methyldodecanoate
CID 14293501
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-cyano-2-methyldecanoate
CID 18931635
methyl 2,2,3,3,4,4-hexachlorooctadecanoate
CID 118195443

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 2,2-diacetyloctadecanoate?
The IUPAC name of ethene;methyl 2,2-diacetyloctadecanoate (CID 88843379) is ethene;methyl 2,2-diacetyloctadecanoate.
What is the SMILES notation for ethene;methyl 2,2-diacetyloctadecanoate?
The canonical SMILES for ethene;methyl 2,2-diacetyloctadecanoate is C=C.CCCCCCCCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)OC.
What is the InChIKey of ethene;methyl 2,2-diacetyloctadecanoate?
The InChIKey is RPSRASNIFFBEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4.C2H4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20(2)24,21(3)25)22(26)27-4;1-2/h5-19H2,1-4H3;1-2H2.
What are the key properties of ethene;methyl 2,2-diacetyloctadecanoate?
ethene;methyl 2,2-diacetyloctadecanoate has a molecular weight of 410.64 g/mol, XLogP of 7.00, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 2,2-diacetyloctadecanoate is sourced from PubChem (CID 88843379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).