1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene

C15H22O — CID 21058844

IUPAC1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1ccc(CC(C)CC)cc1
InChIInChI=1S/C15H22O/c1-4-10-16-12-15-8-6-14(7-9-15)11-13(3)5-2/h4,6-9,13H,1,5,10-12H2,2-3H3
InChIKeyKMAMGVPFKLLMAU-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.98
Rot. Bonds7

About 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene

1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene (PubChem CID 21058844) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene.

Molecular Properties

Compound Name1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
PubChem CID21058844
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1ccc(CC(C)CC)cc1
InChIInChI=1S/C15H22O/c1-4-10-16-12-15-8-6-14(7-9-15)11-13(3)5-2/h4,6-9,13H,1,5,10-12H2,2-3H3
InChIKeyKMAMGVPFKLLMAU-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
1-ethenyl-4-(2-methylbutyl)benzene
CID 22475803
1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
CID 67893959
[4-(prop-2-enoxymethyl)phenyl]methanamine
CID 62442288
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
N-methyl-2-[4-(prop-2-enoxymethyl)phenyl]ethanamine
CID 105348927
ethane;formaldehyde;1-methoxy-4-[(2S)-2-methylbutyl]benzene
CID 171097729
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
1-methyl-4-[4-[4-(2-methylbutyl)phenyl]phenoxy]benzene
CID 20641212
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
(4-methoxyphenyl)-[4-(2-methylbutyl)phenyl]diazene
CID 101070141

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene?
The IUPAC name of 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene (CID 21058844) is 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene.
What is the SMILES notation for 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene?
The canonical SMILES for 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene is C=CCOCc1ccc(CC(C)CC)cc1.
What is the InChIKey of 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene?
The InChIKey is KMAMGVPFKLLMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-10-16-12-15-8-6-14(7-9-15)11-13(3)5-2/h4,6-9,13H,1,5,10-12H2,2-3H3.
What are the key properties of 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene?
1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene has a molecular weight of 218.34 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene is sourced from PubChem (CID 21058844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).