benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate

C21H24O3 — CID 15389240

IUPACbenzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate
SMILESCC(C)c1cccc(C(C)/C=C/OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O3/c1-16(2)19-10-7-11-20(14-19)17(3)12-13-23-21(22)24-15-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3/b13-12+
InChIKeyYUYIWUPQUJHGIK-OUKQBFOZSA-N
MW324.42 g/mol
LogP5.78
Rot. Bonds6

About benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate

benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate (PubChem CID 15389240) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate.

Molecular Properties

Compound Namebenzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate
PubChem CID15389240
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namebenzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate
SMILESCC(C)c1cccc(C(C)/C=C/OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O3/c1-16(2)19-10-7-11-20(14-19)17(3)12-13-23-21(22)24-15-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3/b13-12+
InChIKeyYUYIWUPQUJHGIK-OUKQBFOZSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-ethoxybut-3-en-2-yl]-3-propan-2-ylbenzene
CID 18696647
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
2-phenyl-1-(3-propan-2-ylphenyl)ethanol
CID 59798288
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724

Frequently Asked Questions

What is the IUPAC name of benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate?
The IUPAC name of benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate (CID 15389240) is benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate.
What is the SMILES notation for benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate?
The canonical SMILES for benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate is CC(C)c1cccc(C(C)/C=C/OC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate?
The InChIKey is YUYIWUPQUJHGIK-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24O3/c1-16(2)19-10-7-11-20(14-19)17(3)12-13-23-21(22)24-15-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3/b13-12+.
What are the key properties of benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate?
benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate has a molecular weight of 324.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate is sourced from PubChem (CID 15389240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).