ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate

C19H32O4 — CID 121317149

IUPACethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate
SMILESC=COC(C)=O.CCCCCCCC1=C(C(=O)OCCC)CC1
InChIInChI=1S/C15H26O2.C4H6O2/c1-3-5-6-7-8-9-13-10-11-14(13)15(16)17-12-4-2;1-3-6-4(2)5/h3-12H2,1-2H3;3H,1H2,2H3
InChIKeyKYTYAEGKDBCKGX-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.08
Rot. Bonds10

About ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate

ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate (PubChem CID 121317149) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate.

Molecular Properties

Compound Nameethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate
PubChem CID121317149
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate
SMILESC=COC(C)=O.CCCCCCCC1=C(C(=O)OCCC)CC1
InChIInChI=1S/C15H26O2.C4H6O2/c1-3-5-6-7-8-9-13-10-11-14(13)15(16)17-12-4-2;1-3-6-4(2)5/h3-12H2,1-2H3;3H,1H2,2H3
InChIKeyKYTYAEGKDBCKGX-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.08
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'}

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Related Compounds

ethenyl acetate;octadecane
CID 161470611
ethenyl acetate;heptane
CID 19104449
butyl cyclobutene-1-carboxylate;ethenyl acetate
CID 87747316
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
ethenyl acetate;octyl prop-2-enoate
CID 22497770
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
butyl prop-2-enoate;ethenyl acetate
CID 23373234
octane;propyl acetate
CID 174786724
(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate
CID 87195833
ethenyl undecyl carbonate
CID 91692931

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate?
The IUPAC name of ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate (CID 121317149) is ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate.
What is the SMILES notation for ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate?
The canonical SMILES for ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate is C=COC(C)=O.CCCCCCCC1=C(C(=O)OCCC)CC1.
What is the InChIKey of ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate?
The InChIKey is KYTYAEGKDBCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C4H6O2/c1-3-5-6-7-8-9-13-10-11-14(13)15(16)17-12-4-2;1-3-6-4(2)5/h3-12H2,1-2H3;3H,1H2,2H3.
What are the key properties of ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate?
ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate is sourced from PubChem (CID 121317149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).