ethenyl acetate;hexadecyl 2-methylprop-2-enoate

C24H44O4 — CID 174850858

IUPACethenyl acetate;hexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=COC(C)=O
InChIInChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3-6-4(2)5/h2,4-18H2,1,3H3;3H,1H2,2H3
InChIKeyZJCMAPWBQKBPIP-UHFFFAOYSA-N
MW396.61 g/mol
LogP7.28
Rot. Bonds17

About ethenyl acetate;hexadecyl 2-methylprop-2-enoate

ethenyl acetate;hexadecyl 2-methylprop-2-enoate (PubChem CID 174850858) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethenyl acetate;hexadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethenyl acetate;hexadecyl 2-methylprop-2-enoate
PubChem CID174850858
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethenyl acetate;hexadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=COC(C)=O
InChIInChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3-6-4(2)5/h2,4-18H2,1,3H3;3H,1H2,2H3
InChIKeyZJCMAPWBQKBPIP-UHFFFAOYSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
ethenyl acetate;heptane
CID 19104449

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;hexadecyl 2-methylprop-2-enoate?
The IUPAC name of ethenyl acetate;hexadecyl 2-methylprop-2-enoate (CID 174850858) is ethenyl acetate;hexadecyl 2-methylprop-2-enoate.
What is the SMILES notation for ethenyl acetate;hexadecyl 2-methylprop-2-enoate?
The canonical SMILES for ethenyl acetate;hexadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCC.C=COC(C)=O.
What is the InChIKey of ethenyl acetate;hexadecyl 2-methylprop-2-enoate?
The InChIKey is ZJCMAPWBQKBPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C4H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3;1-3-6-4(2)5/h2,4-18H2,1,3H3;3H,1H2,2H3.
What are the key properties of ethenyl acetate;hexadecyl 2-methylprop-2-enoate?
ethenyl acetate;hexadecyl 2-methylprop-2-enoate has a molecular weight of 396.61 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;hexadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 174850858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).