5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid

C13H13ClO3 — CID 54206426

IUPAC5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OC1C=CCCC1
InChIInChI=1S/C13H13ClO3/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,15,16)
InChIKeyPSUIRMGRCPADMM-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.53
Rot. Bonds3

About 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid

5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid (PubChem CID 54206426) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
PubChem CID54206426
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OC1C=CCCC1
InChIInChI=1S/C13H13ClO3/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,15,16)
InChIKeyPSUIRMGRCPADMM-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
CID 114619545
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
CID 106500787
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
5-chloro-2-cyclohex-2-en-1-yloxybenzenesulfonyl chloride
CID 114619989
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
1-(5-chloro-2-cyclohex-2-en-1-yloxyphenyl)ethanamine
CID 114619765
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499
1-chloro-4-cyclohex-2-en-1-yloxybenzene
CID 15190705
(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
CID 114620185
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid?
The IUPAC name of 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid (CID 54206426) is 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid.
What is the SMILES notation for 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid?
The canonical SMILES for 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid is O=C(O)c1cc(Cl)ccc1OC1C=CCCC1.
What is the InChIKey of 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid?
The InChIKey is PSUIRMGRCPADMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5H2,(H,15,16).
What are the key properties of 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid?
5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid has a molecular weight of 252.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid is sourced from PubChem (CID 54206426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).