1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene

C18H28O — CID 171079024

IUPAC1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene
SMILESC=CC(C)(C)OCCCC(CC)c1cccc(C)c1
InChIInChI=1S/C18H28O/c1-6-16(17-11-8-10-15(3)14-17)12-9-13-19-18(4,5)7-2/h7-8,10-11,14,16H,2,6,9,12-13H2,1,3-5H3
InChIKeyOEBHDZGKQJYPSO-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.25
Rot. Bonds8

About 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene

1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene (PubChem CID 171079024) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene
PubChem CID171079024
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene
SMILESC=CC(C)(C)OCCCC(CC)c1cccc(C)c1
InChIInChI=1S/C18H28O/c1-6-16(17-11-8-10-15(3)14-17)12-9-13-19-18(4,5)7-2/h7-8,10-11,14,16H,2,6,9,12-13H2,1,3-5H3
InChIKeyOEBHDZGKQJYPSO-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.25
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'}

Analyze 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene 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

3-(3-methylphenyl)pentan-1-amine
CID 82074944
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
1-methyl-3-[(3S)-pent-1-en-3-yl]benzene
CID 177475043
5-methoxy-2-(3-methylphenyl)-N-propylpentan-1-amine
CID 79417297
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
N-ethyl-5-(2-methoxyethoxy)-2-(3-methylphenyl)pentan-1-amine
CID 103412573
N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79416655
2-(3-methylphenyl)undecan-1-ol
CID 79417930
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
6-methoxy-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 104649439

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene?
The IUPAC name of 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene (CID 171079024) is 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene.
What is the SMILES notation for 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene?
The canonical SMILES for 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene is C=CC(C)(C)OCCCC(CC)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene?
The InChIKey is OEBHDZGKQJYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-6-16(17-11-8-10-15(3)14-17)12-9-13-19-18(4,5)7-2/h7-8,10-11,14,16H,2,6,9,12-13H2,1,3-5H3.
What are the key properties of 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene?
1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene has a molecular weight of 260.42 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(2-methylbut-3-en-2-yloxy)hexan-3-yl]benzene is sourced from PubChem (CID 171079024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).