tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate

C18H28O3 — CID 174922445

IUPACtert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
SMILESCC(C)(C)c1ccccc1.CC/C=C/CCOC(=O)OC
InChIInChI=1S/C10H14.C8H14O3/c1-10(2,3)9-7-5-4-6-8-9;1-3-4-5-6-7-11-8(9)10-2/h4-8H,1-3H3;4-5H,3,6-7H2,1-2H3/b;5-4+
InChIKeyXUPIFWMAMGBMHV-RCKHEGBHSA-N
MW292.42 g/mol
LogP5.11
Rot. Bonds4

About tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate

tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate (PubChem CID 174922445) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate.

Molecular Properties

Compound Nametert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
PubChem CID174922445
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nametert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
SMILESCC(C)(C)c1ccccc1.CC/C=C/CCOC(=O)OC
InChIInChI=1S/C10H14.C8H14O3/c1-10(2,3)9-7-5-4-6-8-9;1-3-4-5-6-7-11-8(9)10-2/h4-8H,1-3H3;4-5H,3,6-7H2,1-2H3/b;5-4+
InChIKeyXUPIFWMAMGBMHV-RCKHEGBHSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
[(Z)-hex-3-enyl] 2-(2-phenylethenoxy)propanoate
CID 167437987
[(Z)-hex-3-enyl] 2-methyl-4-phenylpent-4-enoate
CID 168866624
hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
CID 167438006
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
bis(hex-3-enyl) propanedioate
CID 54313444
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
CID 156500319
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114
hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate
CID 20981452
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate?
The IUPAC name of tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate (CID 174922445) is tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate.
What is the SMILES notation for tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate?
The canonical SMILES for tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate is CC(C)(C)c1ccccc1.CC/C=C/CCOC(=O)OC.
What is the InChIKey of tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate?
The InChIKey is XUPIFWMAMGBMHV-RCKHEGBHSA-N. The full InChI is InChI=1S/C10H14.C8H14O3/c1-10(2,3)9-7-5-4-6-8-9;1-3-4-5-6-7-11-8(9)10-2/h4-8H,1-3H3;4-5H,3,6-7H2,1-2H3/b;5-4+.
What are the key properties of tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate?
tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate has a molecular weight of 292.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate is sourced from PubChem (CID 174922445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).