dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate

C18H26O7 — CID 5382782

IUPACdimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)CCC1(C(=O)OC)C(=O)CCCCC/C=C/1C(=O)OC
InChIInChI=1S/C18H26O7/c1-4-25-15(20)11-12-18(17(22)24-3)13(16(21)23-2)9-7-5-6-8-10-14(18)19/h9H,4-8,10-12H2,1-3H3/b13-9+
InChIKeyDVEZQQPWLQWKCS-UKTHLTGXSA-N
MW354.40 g/mol
LogP2.12
Rot. Bonds6

About dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate

dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate (PubChem CID 5382782) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
PubChem CID5382782
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namedimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)CCC1(C(=O)OC)C(=O)CCCCC/C=C/1C(=O)OC
InChIInChI=1S/C18H26O7/c1-4-25-15(20)11-12-18(17(22)24-3)13(16(21)23-2)9-7-5-6-8-10-14(18)19/h9H,4-8,10-12H2,1-3H3/b13-9+
InChIKeyDVEZQQPWLQWKCS-UKTHLTGXSA-N
XLogP2.12
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate (CID 5382782) is dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate is CCOC(=O)CCC1(C(=O)OC)C(=O)CCCCC/C=C/1C(=O)OC.
What is the InChIKey of dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The InChIKey is DVEZQQPWLQWKCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H26O7/c1-4-25-15(20)11-12-18(17(22)24-3)13(16(21)23-2)9-7-5-6-8-10-14(18)19/h9H,4-8,10-12H2,1-3H3/b13-9+.
What are the key properties of dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 5382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).