2-phenylethenyl (2S)-2-methylbutanoate

C13H16O2 — CID 175008334

IUPAC2-phenylethenyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyUJHYNSGBJLCSNJ-NSHDSACASA-N
MW204.27 g/mol
LogP3.25
Rot. Bonds4

About 2-phenylethenyl (2S)-2-methylbutanoate

2-phenylethenyl (2S)-2-methylbutanoate (PubChem CID 175008334) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-phenylethenyl (2S)-2-methylbutanoate.

Molecular Properties

Compound Name2-phenylethenyl (2S)-2-methylbutanoate
PubChem CID175008334
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-phenylethenyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyUJHYNSGBJLCSNJ-NSHDSACASA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethenyl propanoate
CID 15502186
2-phenylethenyl 2,3-dihydroxypropanoate
CID 141412154
2-phenylethenyl 2-oxobutanoate
CID 68843055
ethyl 2-methylbutanoate;styrene
CID 91021086
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
1,1'-biphenyl;phosphono 2-methylbutanoate
CID 174600883
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
2-methylbutanoyloxy(triphenyl)phosphanium
CID 174535437

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl (2S)-2-methylbutanoate?
The IUPAC name of 2-phenylethenyl (2S)-2-methylbutanoate (CID 175008334) is 2-phenylethenyl (2S)-2-methylbutanoate.
What is the SMILES notation for 2-phenylethenyl (2S)-2-methylbutanoate?
The canonical SMILES for 2-phenylethenyl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl (2S)-2-methylbutanoate?
The InChIKey is UJHYNSGBJLCSNJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-phenylethenyl (2S)-2-methylbutanoate?
2-phenylethenyl (2S)-2-methylbutanoate has a molecular weight of 204.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenyl (2S)-2-methylbutanoate is sourced from PubChem (CID 175008334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).