ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate

C18H22O6 — CID 155571960

IUPACethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)OCCC)c1.CC
InChIInChI=1S/C16H16O6.C2H6/c1-4-7-20-16(19)11-8-12(21-14(17)5-2)10-13(9-11)22-15(18)6-3;1-2/h5-6,8-10H,2-4,7H2,1H3;1-2H3
InChIKeyVWZNTIVJKMZSHU-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.46
Rot. Bonds7

About ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate

ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate (PubChem CID 155571960) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate.

Molecular Properties

Compound Nameethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
PubChem CID155571960
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)OCCC)c1.CC
InChIInChI=1S/C16H16O6.C2H6/c1-4-7-20-16(19)11-8-12(21-14(17)5-2)10-13(9-11)22-15(18)6-3;1-2/h5-6,8-10H,2-4,7H2,1H3;1-2H3
InChIKeyVWZNTIVJKMZSHU-UHFFFAOYSA-N
XLogP3.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate?
The IUPAC name of ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate (CID 155571960) is ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate.
What is the SMILES notation for ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate?
The canonical SMILES for ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate is C=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)OCCC)c1.CC.
What is the InChIKey of ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate?
The InChIKey is VWZNTIVJKMZSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6.C2H6/c1-4-7-20-16(19)11-8-12(21-14(17)5-2)10-13(9-11)22-15(18)6-3;1-2/h5-6,8-10H,2-4,7H2,1H3;1-2H3.
What are the key properties of ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate?
ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate has a molecular weight of 334.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate is sourced from PubChem (CID 155571960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).