benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate

C21H24O2 — CID 132522279

IUPACbenzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
SMILESC=C[C@@](C)(CCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H24O2/c1-3-21(2,15-14-18-10-6-4-7-11-18)16-20(22)23-17-19-12-8-5-9-13-19/h3-13H,1,14-17H2,2H3/t21-/m0/s1
InChIKeyFSQIFHMHTGCPQR-NRFANRHFSA-N
MW308.42 g/mol
LogP4.95
Rot. Bonds8

About benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate

benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate (PubChem CID 132522279) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
PubChem CID132522279
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Namebenzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
SMILESC=C[C@@](C)(CCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H24O2/c1-3-21(2,15-14-18-10-6-4-7-11-18)16-20(22)23-17-19-12-8-5-9-13-19/h3-13H,1,14-17H2,2H3/t21-/m0/s1
InChIKeyFSQIFHMHTGCPQR-NRFANRHFSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl but-3-enoate
CID 11019385
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate?
The IUPAC name of benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate (CID 132522279) is benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate.
What is the SMILES notation for benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate?
The canonical SMILES for benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate is C=C[C@@](C)(CCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate?
The InChIKey is FSQIFHMHTGCPQR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-21(2,15-14-18-10-6-4-7-11-18)16-20(22)23-17-19-12-8-5-9-13-19/h3-13H,1,14-17H2,2H3/t21-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate?
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate has a molecular weight of 308.42 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate is sourced from PubChem (CID 132522279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).