(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid

C14H18O2 — CID 157245480

IUPAC(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
SMILESC/C=C/[C@H](CC(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-4-5-12(9-14(15)16)13-8-10(2)6-7-11(13)3/h4-8,12H,9H2,1-3H3,(H,15,16)/b5-4+/t12-/m1/s1
InChIKeyAVSAPYYIFVSGNF-ZYOFXKKJSA-N
MW218.30 g/mol
LogP3.44
Rot. Bonds4

About (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid

(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid (PubChem CID 157245480) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
PubChem CID157245480
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
SMILESC/C=C/[C@H](CC(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-4-5-12(9-14(15)16)13-8-10(2)6-7-11(13)3/h4-8,12H,9H2,1-3H3,(H,15,16)/b5-4+/t12-/m1/s1
InChIKeyAVSAPYYIFVSGNF-ZYOFXKKJSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,3R)-hex-4-en-3-yl]-1,4-dimethylbenzene
CID 160716023
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
CID 82349551
2-(2,5-dimethylphenyl)-3-oxopropanoic acid
CID 22600118
4-(2,5-dimethylphenoxy)-3-methylpentanoic acid
CID 146594290
(3R)-3-azaniumyl-3-(2,5-dimethylphenyl)propanoate
CID 6921447
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
3-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82079612
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
5-(2,5-dimethylphenyl)-5-(methylamino)pentanoic acid
CID 116953082

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid?
The IUPAC name of (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid (CID 157245480) is (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid.
What is the SMILES notation for (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid?
The canonical SMILES for (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid is C/C=C/[C@H](CC(=O)O)c1cc(C)ccc1C.
What is the InChIKey of (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid?
The InChIKey is AVSAPYYIFVSGNF-ZYOFXKKJSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-12(9-14(15)16)13-8-10(2)6-7-11(13)3/h4-8,12H,9H2,1-3H3,(H,15,16)/b5-4+/t12-/m1/s1.
What are the key properties of (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid?
(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid is sourced from PubChem (CID 157245480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).