3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid

C13H16O4 — CID 70408350

IUPAC3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
SMILESCCCC(=CC(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H16O4/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyKHCRISWIZPUFQA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.67
Rot. Bonds5

About 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid

3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid (PubChem CID 70408350) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
PubChem CID70408350
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
SMILESCCCC(=CC(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H16O4/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-8,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyKHCRISWIZPUFQA-UHFFFAOYSA-N
XLogP2.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
3-(4-hydroxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409863
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
CID 70363535
3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
CID 70409059
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid (CID 70408350) is 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid is CCCC(=CC(=O)O)c1ccc(O)c(OC)c1.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid?
The InChIKey is KHCRISWIZPUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-4-9(8-13(15)16)10-5-6-11(14)12(7-10)17-2/h5-8,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid?
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 70408350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).