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

C13H13ClO3 — CID 106500787

IUPAC2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
SMILESO=C(O)c1cc(OC2C=CCCC2)ccc1Cl
InChIInChI=1S/C13H13ClO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyXQFPBSYJSHIUCF-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.53
Rot. Bonds3

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

2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid (PubChem CID 106500787) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid.

Molecular Properties

Compound Name2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
PubChem CID106500787
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
SMILESO=C(O)c1cc(OC2C=CCCC2)ccc1Cl
InChIInChI=1S/C13H13ClO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyXQFPBSYJSHIUCF-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-cyclohex-2-en-1-yloxybenzoic acid
CID 54206426
1-chloro-4-cyclohex-2-en-1-yloxybenzene
CID 15190705
2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 106500672
4-[(1S)-cyclohex-2-en-1-yl]oxybenzoate
CID 7343247
4-cyclohex-2-en-1-yloxybenzoic acid;(4-cyclohex-2-en-1-yloxyphenyl)methanol
CID 67807487
1-bromo-4-cyclohex-2-en-1-yloxy-2-fluorobenzene
CID 114620041
5-cyclohex-2-en-1-yloxypyridine-3-carboxylic acid
CID 114619557
4-cyclohex-2-en-1-yloxybenzaldehyde
CID 19069252
4-cyclohex-2-en-1-yloxyaniline
CID 112693108
5-(2-bicyclo[2.2.1]heptanyloxy)-2-chlorobenzoic acid
CID 114245371
1-cyclohex-2-en-1-yloxy-3-methylbenzene
CID 91516514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid?
The IUPAC name of 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid (CID 106500787) is 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid.
What is the SMILES notation for 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid?
The canonical SMILES for 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid is O=C(O)c1cc(OC2C=CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid?
The InChIKey is XQFPBSYJSHIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16).
What are the key properties of 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid?
2-chloro-5-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 2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid is sourced from PubChem (CID 106500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).