diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

C18H28O4 — CID 101198579

IUPACdiethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCCC/C(C)=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C18H28O4/c1-5-8-9-14(4)12-15-10-11-18(13-15,16(19)21-6-2)17(20)22-7-3/h10,12H,5-9,11,13H2,1-4H3/b14-12+
InChIKeyPJMWRFYHQNAIJA-WYMLVPIESA-N
MW308.42 g/mol
LogP3.96
Rot. Bonds8

About diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101198579) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101198579
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCCC/C(C)=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C18H28O4/c1-5-8-9-14(4)12-15-10-11-18(13-15,16(19)21-6-2)17(20)22-7-3/h10,12H,5-9,11,13H2,1-4H3/b14-12+
InChIKeyPJMWRFYHQNAIJA-WYMLVPIESA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101198579) is diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is CCCC/C(C)=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PJMWRFYHQNAIJA-WYMLVPIESA-N. The full InChI is InChI=1S/C18H28O4/c1-5-8-9-14(4)12-15-10-11-18(13-15,16(19)21-6-2)17(20)22-7-3/h10,12H,5-9,11,13H2,1-4H3/b14-12+.
What are the key properties of diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101198579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).