ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid

C15H24O4 — CID 161425295

IUPACethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=CC1.CCCC(=O)OCC
InChIInChI=1S/C9H12O2.C6H12O2/c1-2-9(8(10)11)6-4-3-5-7-9;1-3-5-6(7)8-4-2/h3-6H,2,7H2,1H3,(H,10,11);3-5H2,1-2H3
InChIKeyVXGWIQCTKCEITB-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.33
Rot. Bonds5

About ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid

ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 161425295) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Nameethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID161425295
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=CC1.CCCC(=O)OCC
InChIInChI=1S/C9H12O2.C6H12O2/c1-2-9(8(10)11)6-4-3-5-7-9;1-3-5-6(7)8-4-2/h3-6H,2,7H2,1H3,(H,10,11);3-5H2,1-2H3
InChIKeyVXGWIQCTKCEITB-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 161425295) is ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C(=O)O)C=CC=CC1.CCCC(=O)OCC.
What is the InChIKey of ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VXGWIQCTKCEITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H12O2/c1-2-9(8(10)11)6-4-3-5-7-9;1-3-5-6(7)8-4-2/h3-6H,2,7H2,1H3,(H,10,11);3-5H2,1-2H3.
What are the key properties of ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid?
ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 161425295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).