butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate

C19H28O3 — CID 70143823

IUPACbutyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate
SMILESCCCCOC(=O)O/C=C(\C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-6-7-12-21-18(20)22-14-15(2)13-16-8-10-17(11-9-16)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3/b15-14+
InChIKeyHTKCVJILBQVQCD-CCEZHUSRSA-N
MW304.43 g/mol
LogP5.38
Rot. Bonds6

About butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate

butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate (PubChem CID 70143823) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate.

Molecular Properties

Compound Namebutyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate
PubChem CID70143823
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namebutyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate
SMILESCCCCOC(=O)O/C=C(\C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-6-7-12-21-18(20)22-14-15(2)13-16-8-10-17(11-9-16)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3/b15-14+
InChIKeyHTKCVJILBQVQCD-CCEZHUSRSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-(3-methoxy-2-methylprop-2-enyl)benzene
CID 67159636
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
CID 15838342
1-tert-butyl-4-(2-methylpent-2-enyl)benzene
CID 57230599
ethenyl 2-(4-tert-butylphenyl)acetate
CID 141004101
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enoxy]-ethenyl-dimethylsilane
CID 54324109
tridecyl 4-tert-butylbenzoate
CID 91724016
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886

Frequently Asked Questions

What is the IUPAC name of butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate?
The IUPAC name of butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate (CID 70143823) is butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate.
What is the SMILES notation for butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate?
The canonical SMILES for butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate is CCCCOC(=O)O/C=C(\C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate?
The InChIKey is HTKCVJILBQVQCD-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-7-12-21-18(20)22-14-15(2)13-16-8-10-17(11-9-16)19(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3/b15-14+.
What are the key properties of butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate?
butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate has a molecular weight of 304.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate is sourced from PubChem (CID 70143823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).