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

C17H12O5 — CID 170501885

IUPACmethyl 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
SMILESCOC(=O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C17H12O5/c1-21-14(18)7-2-4-10-8-9-13-15-11(10)5-3-6-12(15)16(19)22-17(13)20/h2-6,8-9H,7H2,1H3
InChIKeyKZRNKWCINVCGOZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.73
Rot. Bonds3

About 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

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 (PubChem CID 170501885) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170501885
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Namemethyl 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
SMILESCOC(=O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C17H12O5/c1-21-14(18)7-2-4-10-8-9-13-15-11(10)5-3-6-12(15)16(19)22-17(13)20/h2-6,8-9H,7H2,1H3
InChIKeyKZRNKWCINVCGOZ-UHFFFAOYSA-N
XLogP2.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
8-(3-hydroxyprop-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 169454212
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170501790
8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 170486268
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
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 126641639
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
CID 171896625
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC=Cc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 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?
The InChIKey is KZRNKWCINVCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-21-14(18)7-2-4-10-8-9-13-15-11(10)5-3-6-12(15)16(19)22-17(13)20/h2-6,8-9H,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 296.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170501885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).