1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid

C14H15ClO4 — CID 87406693

IUPAC1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid
SMILESO=Cc1ccc(OC2(C(=O)O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c15-11-8-10(9-16)4-5-12(11)19-14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18)
InChIKeyQZBFMYSRCGPFNJ-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid

1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid (PubChem CID 87406693) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid
PubChem CID87406693
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid
SMILESO=Cc1ccc(OC2(C(=O)O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c15-11-8-10(9-16)4-5-12(11)19-14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18)
InChIKeyQZBFMYSRCGPFNJ-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid (CID 87406693) is 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid is O=Cc1ccc(OC2(C(=O)O)CCCCC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid?
The InChIKey is QZBFMYSRCGPFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c15-11-8-10(9-16)4-5-12(11)19-14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid?
1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87406693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).