diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate

C14H22O4 — CID 69421525

IUPACdiethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC=CCC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeySZRDHVWGZMQNNU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds6

About diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate

diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate (PubChem CID 69421525) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate
PubChem CID69421525
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC=CCC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeySZRDHVWGZMQNNU-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate (CID 69421525) is diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate is CCOC(=O)C(CC1CC=CCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate?
The InChIKey is SZRDHVWGZMQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate?
diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate is sourced from PubChem (CID 69421525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).