(2R)-2-phenylmethoxycarbonylpent-4-enoic acid

C13H14O4 — CID 66844802

IUPAC(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC[C@H](C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-6-11(12(14)15)13(16)17-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)/t11-/m1/s1
InChIKeyYONOKWUFOKRQJR-LLVKDONJSA-N
MW234.25 g/mol
LogP2.01
Rot. Bonds6

About (2R)-2-phenylmethoxycarbonylpent-4-enoic acid

(2R)-2-phenylmethoxycarbonylpent-4-enoic acid (PubChem CID 66844802) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R)-2-phenylmethoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
PubChem CID66844802
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
SMILESC=CC[C@H](C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-2-6-11(12(14)15)13(16)17-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)/t11-/m1/s1
InChIKeyYONOKWUFOKRQJR-LLVKDONJSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl but-3-enoate
CID 11019385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenylmethoxycarbonylpent-4-enoic acid?
The IUPAC name of (2R)-2-phenylmethoxycarbonylpent-4-enoic acid (CID 66844802) is (2R)-2-phenylmethoxycarbonylpent-4-enoic acid.
What is the SMILES notation for (2R)-2-phenylmethoxycarbonylpent-4-enoic acid?
The canonical SMILES for (2R)-2-phenylmethoxycarbonylpent-4-enoic acid is C=CC[C@H](C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-phenylmethoxycarbonylpent-4-enoic acid?
The InChIKey is YONOKWUFOKRQJR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-6-11(12(14)15)13(16)17-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-phenylmethoxycarbonylpent-4-enoic acid?
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenylmethoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 66844802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).