prop-2-enyl (Z)-3-acetyloxybut-2-enoate

C9H12O4 — CID 20836239

IUPACprop-2-enyl (Z)-3-acetyloxybut-2-enoate
SMILESC=CCOC(=O)/C=C(/C)OC(C)=O
InChIInChI=1S/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4,6H,1,5H2,2-3H3/b7-6-
InChIKeyPGVZCPVTJJYDTC-SREVYHEPSA-N
MW184.19 g/mol
LogP1.18
Rot. Bonds4

About prop-2-enyl (Z)-3-acetyloxybut-2-enoate

prop-2-enyl (Z)-3-acetyloxybut-2-enoate (PubChem CID 20836239) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is prop-2-enyl (Z)-3-acetyloxybut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-3-acetyloxybut-2-enoate
PubChem CID20836239
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameprop-2-enyl (Z)-3-acetyloxybut-2-enoate
SMILESC=CCOC(=O)/C=C(/C)OC(C)=O
InChIInChI=1S/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4,6H,1,5H2,2-3H3/b7-6-
InChIKeyPGVZCPVTJJYDTC-SREVYHEPSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-3-acetyloxybut-2-enoate?
The IUPAC name of prop-2-enyl (Z)-3-acetyloxybut-2-enoate (CID 20836239) is prop-2-enyl (Z)-3-acetyloxybut-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-3-acetyloxybut-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-3-acetyloxybut-2-enoate is C=CCOC(=O)/C=C(/C)OC(C)=O.
What is the InChIKey of prop-2-enyl (Z)-3-acetyloxybut-2-enoate?
The InChIKey is PGVZCPVTJJYDTC-SREVYHEPSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4,6H,1,5H2,2-3H3/b7-6-.
What are the key properties of prop-2-enyl (Z)-3-acetyloxybut-2-enoate?
prop-2-enyl (Z)-3-acetyloxybut-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-3-acetyloxybut-2-enoate is sourced from PubChem (CID 20836239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).