dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate

C19H28O7 — CID 10361671

IUPACdimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate
SMILESCCOC(=O)CCC1CCC(=O)C1C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-4-26-17(21)12-10-13-9-11-16(20)14(13)7-5-6-8-15(18(22)24-2)19(23)25-3/h5-6,13-15H,4,7-12H2,1-3H3/b6-5+
InChIKeyPXJLLZAANWPEHE-AATRIKPKSA-N
MW368.43 g/mol
LogP2.22
Rot. Bonds10

About dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate

dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate (PubChem CID 10361671) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate
PubChem CID10361671
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namedimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate
SMILESCCOC(=O)CCC1CCC(=O)C1C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-4-26-17(21)12-10-13-9-11-16(20)14(13)7-5-6-8-15(18(22)24-2)19(23)25-3/h5-6,13-15H,4,7-12H2,1-3H3/b6-5+
InChIKeyPXJLLZAANWPEHE-AATRIKPKSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
CID 171118572
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
CID 171118573
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 14037073
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate (CID 10361671) is dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate is CCOC(=O)CCC1CCC(=O)C1C/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate?
The InChIKey is PXJLLZAANWPEHE-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28O7/c1-4-26-17(21)12-10-13-9-11-16(20)14(13)7-5-6-8-15(18(22)24-2)19(23)25-3/h5-6,13-15H,4,7-12H2,1-3H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate has a molecular weight of 368.43 g/mol, XLogP of 2.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-2-enyl]propanedioate is sourced from PubChem (CID 10361671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).