2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid

C13H20O4 — CID 175023573

IUPAC2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid
SMILESCCC(CC)OC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C13H20O4/c1-3-9(4-2)17-13(16)11-8-6-5-7-10(11)12(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQDGNTBHUSBGPOQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.67
Rot. Bonds5

About 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid

2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid (PubChem CID 175023573) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid
PubChem CID175023573
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid
SMILESCCC(CC)OC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C13H20O4/c1-3-9(4-2)17-13(16)11-8-6-5-7-10(11)12(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQDGNTBHUSBGPOQ-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid (CID 175023573) is 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid is CCC(CC)OC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid?
The InChIKey is QDGNTBHUSBGPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-9(4-2)17-13(16)11-8-6-5-7-10(11)12(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid?
2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yloxycarbonylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 175023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).