butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate

C19H16O5 — CID 126641501

IUPACbutyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C19H16O5/c1-2-3-11-23-16(20)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(21)24-19(15)22/h4-10H,2-3,11H2,1H3/b10-8+
InChIKeyYJAFVCIWRKQGET-CSKARUKUSA-N
MW324.33 g/mol
LogP3.51
Rot. Bonds5

About butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate

butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate (PubChem CID 126641501) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
PubChem CID126641501
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namebutyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C19H16O5/c1-2-3-11-23-16(20)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(21)24-19(15)22/h4-10H,2-3,11H2,1H3/b10-8+
InChIKeyYJAFVCIWRKQGET-CSKARUKUSA-N
XLogP3.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
CID 170484537
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 56951015
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate (CID 126641501) is butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate?
The InChIKey is YJAFVCIWRKQGET-CSKARUKUSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-3-11-23-16(20)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(21)24-19(15)22/h4-10H,2-3,11H2,1H3/b10-8+.
What are the key properties of butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate?
butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate has a molecular weight of 324.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate is sourced from PubChem (CID 126641501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).