1-chlorocyclohexane-1,4-dicarboxylic acid

C8H11ClO4 — CID 21417345

IUPAC1-chlorocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(Cl)(C(=O)O)CC1
InChIInChI=1S/C8H11ClO4/c9-8(7(12)13)3-1-5(2-4-8)6(10)11/h5H,1-4H2,(H,10,11)(H,12,13)
InChIKeyYNMPCWUOXFXCDN-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.32
Rot. Bonds2

About 1-chlorocyclohexane-1,4-dicarboxylic acid

1-chlorocyclohexane-1,4-dicarboxylic acid (PubChem CID 21417345) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 1-chlorocyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-chlorocyclohexane-1,4-dicarboxylic acid
PubChem CID21417345
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name1-chlorocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(Cl)(C(=O)O)CC1
InChIInChI=1S/C8H11ClO4/c9-8(7(12)13)3-1-5(2-4-8)6(10)11/h5H,1-4H2,(H,10,11)(H,12,13)
InChIKeyYNMPCWUOXFXCDN-UHFFFAOYSA-N
XLogP1.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorocyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1-chlorocyclohexane-1,4-dicarboxylic acid (CID 21417345) is 1-chlorocyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1-chlorocyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1-chlorocyclohexane-1,4-dicarboxylic acid is O=C(O)C1CCC(Cl)(C(=O)O)CC1.
What is the InChIKey of 1-chlorocyclohexane-1,4-dicarboxylic acid?
The InChIKey is YNMPCWUOXFXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c9-8(7(12)13)3-1-5(2-4-8)6(10)11/h5H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 1-chlorocyclohexane-1,4-dicarboxylic acid?
1-chlorocyclohexane-1,4-dicarboxylic acid has a molecular weight of 206.62 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 21417345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).