ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H24O6 — CID 174696395

IUPACethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C1CCCC1
InChIInChI=1S/C9H10O4.C8H14O2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-10-8(9)7-5-3-4-6-7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyDCVKOVHIBOMFHQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.79
Rot. Bonds4

About ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174696395) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174696395
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nameethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C1CCCC1
InChIInChI=1S/C9H10O4.C8H14O2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-10-8(9)7-5-3-4-6-7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyDCVKOVHIBOMFHQ-UHFFFAOYSA-N
XLogP2.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
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CID 174491802
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CID 6933063
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657

Frequently Asked Questions

What is the IUPAC name of ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174696395) is ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C1CCCC1.
What is the InChIKey of ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DCVKOVHIBOMFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H14O2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-10-8(9)7-5-3-4-6-7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3.
What are the key properties of ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclopentanecarboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174696395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).