2-(2-phenylpentoxycarbonyl)prop-2-enoic acid

C15H18O4 — CID 141491590

IUPAC2-(2-phenylpentoxycarbonyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)OCC(CCC)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-7-13(12-8-5-4-6-9-12)10-19-15(18)11(2)14(16)17/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,16,17)
InChIKeyGHZBBAZWAFSTQV-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.75
Rot. Bonds7

About 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid

2-(2-phenylpentoxycarbonyl)prop-2-enoic acid (PubChem CID 141491590) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-phenylpentoxycarbonyl)prop-2-enoic acid
PubChem CID141491590
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-(2-phenylpentoxycarbonyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)OCC(CCC)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-7-13(12-8-5-4-6-9-12)10-19-15(18)11(2)14(16)17/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,16,17)
InChIKeyGHZBBAZWAFSTQV-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-phenylpentyl pentanoate
CID 101292559
2-oxo-2-(2-phenylbutoxy)acetic acid
CID 22390935
2-phenylheptyl hydrogen carbonate
CID 67179630
[2-phenyl-3-tris(trimethylsilyloxy)silylpropyl] 2-methylprop-2-enoate
CID 148549656
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
2-phenylpentan-1-amine
CID 14321247
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
2-(2,2-diphenylethoxy)-2-oxoacetic acid
CID 70576459
2-phenylbutyl pentanoate
CID 101292556
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid?
The IUPAC name of 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid (CID 141491590) is 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid is C=C(C(=O)O)C(=O)OCC(CCC)c1ccccc1.
What is the InChIKey of 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid?
The InChIKey is GHZBBAZWAFSTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-7-13(12-8-5-4-6-9-12)10-19-15(18)11(2)14(16)17/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,16,17).
What are the key properties of 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid?
2-(2-phenylpentoxycarbonyl)prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpentoxycarbonyl)prop-2-enoic acid is sourced from PubChem (CID 141491590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).