[(Z)-hex-2-enoyl] 2-hydroxybenzoate

C13H14O4 — CID 170323978

IUPAC[(Z)-hex-2-enoyl] 2-hydroxybenzoate
SMILESCCC/C=C\C(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C13H14O4/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h4-9,14H,2-3H2,1H3/b9-4-
InChIKeySORXZBVCTJLQIS-WTKPLQERSA-N
MW234.25 g/mol
LogP2.43
Rot. Bonds4

About [(Z)-hex-2-enoyl] 2-hydroxybenzoate

[(Z)-hex-2-enoyl] 2-hydroxybenzoate (PubChem CID 170323978) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(Z)-hex-2-enoyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(Z)-hex-2-enoyl] 2-hydroxybenzoate
PubChem CID170323978
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(Z)-hex-2-enoyl] 2-hydroxybenzoate
SMILESCCC/C=C\C(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C13H14O4/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h4-9,14H,2-3H2,1H3/b9-4-
InChIKeySORXZBVCTJLQIS-WTKPLQERSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-hex-2-enyl] 2-hydroxybenzoate
CID 6437473
carboxy hex-2-enoate
CID 150448885
benzyl hex-2-enoate
CID 3828590
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
1-(2-methylphenyl)hex-2-en-1-one
CID 66890387
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
amino 2-hydroxybenzoate
CID 12598418
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-2-enoyl] 2-hydroxybenzoate?
The IUPAC name of [(Z)-hex-2-enoyl] 2-hydroxybenzoate (CID 170323978) is [(Z)-hex-2-enoyl] 2-hydroxybenzoate.
What is the SMILES notation for [(Z)-hex-2-enoyl] 2-hydroxybenzoate?
The canonical SMILES for [(Z)-hex-2-enoyl] 2-hydroxybenzoate is CCC/C=C\C(=O)OC(=O)c1ccccc1O.
What is the InChIKey of [(Z)-hex-2-enoyl] 2-hydroxybenzoate?
The InChIKey is SORXZBVCTJLQIS-WTKPLQERSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-3-4-9-12(15)17-13(16)10-7-5-6-8-11(10)14/h4-9,14H,2-3H2,1H3/b9-4-.
What are the key properties of [(Z)-hex-2-enoyl] 2-hydroxybenzoate?
[(Z)-hex-2-enoyl] 2-hydroxybenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-2-enoyl] 2-hydroxybenzoate is sourced from PubChem (CID 170323978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).