(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid

C13H16O3 — CID 118204888

IUPAC(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
SMILESC=C[C@@H](c1cccc(OC)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-12(9(2)13(14)15)10-6-5-7-11(8-10)16-3/h4-9,12H,1H2,2-3H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyHGGLCAFEWGFBOV-BXKDBHETSA-N
MW220.27 g/mol
LogP2.69
Rot. Bonds5

About (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid

(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid (PubChem CID 118204888) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
PubChem CID118204888
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
SMILESC=C[C@@H](c1cccc(OC)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-12(9(2)13(14)15)10-6-5-7-11(8-10)16-3/h4-9,12H,1H2,2-3H3,(H,14,15)/t9-,12-/m1/s1
InChIKeyHGGLCAFEWGFBOV-BXKDBHETSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N,N,2-trimethylpent-4-enamide
CID 118204455
(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enoic acid
CID 71623405
(2R,3R)-N-benzyl-N-ethyl-3-(3-methoxyphenyl)-2-methylpent-4-enamide
CID 118204661
3-(3-methoxyphenyl)-2-methylpent-4-enal
CID 174715071
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
3-fluoro-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 105465807
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 139262042
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid?
The IUPAC name of (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid (CID 118204888) is (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid.
What is the SMILES notation for (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid?
The canonical SMILES for (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid is C=C[C@@H](c1cccc(OC)c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid?
The InChIKey is HGGLCAFEWGFBOV-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-12(9(2)13(14)15)10-6-5-7-11(8-10)16-3/h4-9,12H,1H2,2-3H3,(H,14,15)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid?
(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid is sourced from PubChem (CID 118204888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).