1-ethoxycarbonylcyclopentane-1-carboxylate

C9H13O4- — CID 71364713

IUPAC1-ethoxycarbonylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCCC1
InChIInChI=1S/C9H14O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h2-6H2,1H3,(H,10,11)/p-1
InChIKeySMIYHPHDBDKZTR-UHFFFAOYSA-M
MW185.20 g/mol
LogP-0.14
Rot. Bonds3

About 1-ethoxycarbonylcyclopentane-1-carboxylate

1-ethoxycarbonylcyclopentane-1-carboxylate (PubChem CID 71364713) has the molecular formula C9H13O4- and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-ethoxycarbonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonylcyclopentane-1-carboxylate
PubChem CID71364713
Molecular FormulaC9H13O4-
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Name1-ethoxycarbonylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCCC1
InChIInChI=1S/C9H14O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h2-6H2,1H3,(H,10,11)/p-1
InChIKeySMIYHPHDBDKZTR-UHFFFAOYSA-M
XLogP-0.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.14
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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Related Compounds

Diethyl dipropylmalonate
CID 80168
Diethyl dibutylmalonate
CID 69000
Diethyl butylmethylmalonate
CID 41326
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Diethyl butylmalonate
CID 67244
Ethyl 2-oxocyclopentanecarboxylate
CID 69136
Diethyl ethyl(1-methylbutyl)malonate
CID 95450
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl sec-butylethylmalonate
CID 78939
Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
CID 227353
Diethyl 1,1-cyclopentanedicarboxylate
CID 77830
Methyl 1-formylcyclopentanecarboxylate
CID 10931680

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonylcyclopentane-1-carboxylate?
The IUPAC name of 1-ethoxycarbonylcyclopentane-1-carboxylate (CID 71364713) is 1-ethoxycarbonylcyclopentane-1-carboxylate.
What is the SMILES notation for 1-ethoxycarbonylcyclopentane-1-carboxylate?
The canonical SMILES for 1-ethoxycarbonylcyclopentane-1-carboxylate is CCOC(=O)C1(C(=O)[O-])CCCC1.
What is the InChIKey of 1-ethoxycarbonylcyclopentane-1-carboxylate?
The InChIKey is SMIYHPHDBDKZTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 1-ethoxycarbonylcyclopentane-1-carboxylate?
1-ethoxycarbonylcyclopentane-1-carboxylate has a molecular weight of 185.20 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonylcyclopentane-1-carboxylate is sourced from PubChem (CID 71364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).