2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene

C16H24O — CID 11436211

IUPAC2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene
SMILESCCCCOC/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24O/c1-5-6-9-17-10-7-8-16-14(3)11-13(2)12-15(16)4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyJAOOCWIFBXMXMT-BQYQJAHWSA-N
MW232.37 g/mol
LogP4.44
Rot. Bonds6

About 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene

2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene (PubChem CID 11436211) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene
PubChem CID11436211
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene
SMILESCCCCOC/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24O/c1-5-6-9-17-10-7-8-16-14(3)11-13(2)12-15(16)4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyJAOOCWIFBXMXMT-BQYQJAHWSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene (CID 11436211) is 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene is CCCCOC/C=C/c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene?
The InChIKey is JAOOCWIFBXMXMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O/c1-5-6-9-17-10-7-8-16-14(3)11-13(2)12-15(16)4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene?
2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene has a molecular weight of 232.37 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-butoxyprop-1-enyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 11436211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).