2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid

C13H16O4 — CID 141152749

IUPAC2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
SMILESCC(OCCCc1ccccc1)=C(O)C(=O)O
InChIInChI=1S/C13H16O4/c1-10(12(14)13(15)16)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-9H2,1H3,(H,15,16)
InChIKeyQGSLYLZQSZDRCH-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.51
Rot. Bonds6

About 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid

2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid (PubChem CID 141152749) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
PubChem CID141152749
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
SMILESCC(OCCCc1ccccc1)=C(O)C(=O)O
InChIInChI=1S/C13H16O4/c1-10(12(14)13(15)16)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-9H2,1H3,(H,15,16)
InChIKeyQGSLYLZQSZDRCH-UHFFFAOYSA-N
XLogP2.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 175978198
CID 175978198
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
tert-butyl 3-phenylpropyl carbonate
CID 24789021
bis(3-phenylpropyl) decanedioate
CID 91710064
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
2-phenylethyl acetate
CID 7654
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
8-phenyloctyl carbamate
CID 67180735

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid?
The IUPAC name of 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid (CID 141152749) is 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid?
The canonical SMILES for 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid is CC(OCCCc1ccccc1)=C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid?
The InChIKey is QGSLYLZQSZDRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(12(14)13(15)16)17-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-9H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid?
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid is sourced from PubChem (CID 141152749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).