1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene

C17H24O — CID 83932475

IUPAC1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
SMILESC#CCC(CCC)c1ccccc1OCC(C)C
InChIInChI=1S/C17H24O/c1-5-9-15(10-6-2)16-11-7-8-12-17(16)18-13-14(3)4/h1,7-8,11-12,14-15H,6,9-10,13H2,2-4H3
InChIKeyBUYDYWYYRHCQME-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.63
Rot. Bonds7

About 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene

1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene (PubChem CID 83932475) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
PubChem CID83932475
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene
SMILESC#CCC(CCC)c1ccccc1OCC(C)C
InChIInChI=1S/C17H24O/c1-5-9-15(10-6-2)16-11-7-8-12-17(16)18-13-14(3)4/h1,7-8,11-12,14-15H,6,9-10,13H2,2-4H3
InChIKeyBUYDYWYYRHCQME-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.63
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

2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
2-[2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83932516
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226015
(1R)-1-[2-(2-methylpentoxy)phenyl]ethanamine
CID 63367049
1,2-difluoro-3-hept-1-yn-4-ylbenzene
CID 83925513
1-[(Z)-hept-5-en-3-yl]-2-(2-methylpropoxy)benzene
CID 83932482
N-ethyl-1-[2-(2-methylpropoxy)phenyl]ethanamine
CID 43279591
4-[2-(2-methylpropoxy)phenyl]hexane-1,2-diol
CID 83932510
1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
CID 83932479
1-methoxy-2-pent-4-yn-2-ylbenzene
CID 83929027
2-ethoxy-6-pent-4-yn-2-ylphenol
CID 83930730

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene?
The IUPAC name of 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene (CID 83932475) is 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene is C#CCC(CCC)c1ccccc1OCC(C)C.
What is the InChIKey of 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene?
The InChIKey is BUYDYWYYRHCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-5-9-15(10-6-2)16-11-7-8-12-17(16)18-13-14(3)4/h1,7-8,11-12,14-15H,6,9-10,13H2,2-4H3.
What are the key properties of 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene?
1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene has a molecular weight of 244.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-yn-4-yl-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 83932475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).