diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate

C19H26O7 — CID 10522912

IUPACdiethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
SMILESC/C=C1\C=C(OCC)C(C(=O)OCC)=C1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O7/c1-6-12-11-13(23-7-2)15(17(20)24-8-3)14(12)16(18(21)25-9-4)19(22)26-10-5/h6,11,16H,7-10H2,1-5H3/b12-6+
InChIKeyQIPLBWPNSDKFON-WUXMJOGZSA-N
MW366.41 g/mol
LogP2.47
Rot. Bonds9

About diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate

diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate (PubChem CID 10522912) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
PubChem CID10522912
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namediethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
SMILESC/C=C1\C=C(OCC)C(C(=O)OCC)=C1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O7/c1-6-12-11-13(23-7-2)15(17(20)24-8-3)14(12)16(18(21)25-9-4)19(22)26-10-5/h6,11,16H,7-10H2,1-5H3/b12-6+
InChIKeyQIPLBWPNSDKFON-WUXMJOGZSA-N
XLogP2.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
3-Isobutyryl-2H-cyclohepta[b]furan-2-one
CID 71420589
4-ethoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011369
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
3,7-Octadiene-1,1,8-tricarboxylic acid, 3,7-dimethyl-, trimethyl ester, (E,E)-
CID 5370005
diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate
CID 15621808
Ethyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 10264575
Ethyl 8-methoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830570
Ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830571
diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate
CID 18402236
Ethyl 2-acetyl-8-(methoxymethyl)-9-oxoundeca-3,5,7-trienoate
CID 54035224

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate (CID 10522912) is diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate is C/C=C1\C=C(OCC)C(C(=O)OCC)=C1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate?
The InChIKey is QIPLBWPNSDKFON-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-12-11-13(23-7-2)15(17(20)24-8-3)14(12)16(18(21)25-9-4)19(22)26-10-5/h6,11,16H,7-10H2,1-5H3/b12-6+.
What are the key properties of diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate?
diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate has a molecular weight of 366.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate is sourced from PubChem (CID 10522912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).