1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene

C17H24O — CID 83932479

IUPAC1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
SMILESCC#CC(C)C(C)c1ccccc1OCC(C)C
InChIInChI=1S/C17H24O/c1-6-9-14(4)15(5)16-10-7-8-11-17(16)18-12-13(2)3/h7-8,10-11,13-15H,12H2,1-5H3
InChIKeyVRWJPKSJJPFCCD-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.48
Rot. Bonds5

About 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene

1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene (PubChem CID 83932479) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
PubChem CID83932479
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
SMILESCC#CC(C)C(C)c1ccccc1OCC(C)C
InChIInChI=1S/C17H24O/c1-6-9-14(4)15(5)16-10-7-8-11-17(16)18-12-13(2)3/h7-8,10-11,13-15H,12H2,1-5H3
InChIKeyVRWJPKSJJPFCCD-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
N-ethyl-1-[2-(2-methylpropoxy)phenyl]ethanamine
CID 43279591
2-[2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83932516
1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
CID 83932475
CID 71111467
CID 71111467
4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
CID 83935637
1-[(Z)-hept-5-en-3-yl]-2-(2-methylpropoxy)benzene
CID 83932482
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
4-[2-(2-methylpropoxy)phenyl]hexane-1,2-diol
CID 83932510
(1S)-1-[2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanol
CID 106453765
1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene
CID 104662451
1-(2-but-2-ynoxyphenyl)ethanol
CID 62311561

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene?
The IUPAC name of 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene (CID 83932479) is 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene is CC#CC(C)C(C)c1ccccc1OCC(C)C.
What is the InChIKey of 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene?
The InChIKey is VRWJPKSJJPFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-6-9-14(4)15(5)16-10-7-8-11-17(16)18-12-13(2)3/h7-8,10-11,13-15H,12H2,1-5H3.
What are the key properties of 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene?
1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene has a molecular weight of 244.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 83932479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).