2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid

C17H22O4 — CID 174754206

IUPAC2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid
SMILESCCC1CC2CCC12.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H14/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-6-5-7-3-4-8(6)7/h2-4H,1H3,(H,10,11)(H,12,13);6-8H,2-5H2,1H3
InChIKeyDEVHVFVKGQOEHC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.83
Rot. Bonds3

About 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid

2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174754206) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174754206
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid
SMILESCCC1CC2CCC12.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H14/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-6-5-7-3-4-8(6)7/h2-4H,1H3,(H,10,11)(H,12,13);6-8H,2-5H2,1H3
InChIKeyDEVHVFVKGQOEHC-UHFFFAOYSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid (CID 174754206) is 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid is CCC1CC2CCC12.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is DEVHVFVKGQOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H14/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-6-5-7-3-4-8(6)7/h2-4H,1H3,(H,10,11)(H,12,13);6-8H,2-5H2,1H3.
What are the key properties of 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid?
2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174754206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).