1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene

C15H20O2 — CID 57306149

IUPAC1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene
SMILESC#Cc1ccc(OC(C)OCCC(C)C)cc1
InChIInChI=1S/C15H20O2/c1-5-14-6-8-15(9-7-14)17-13(4)16-11-10-12(2)3/h1,6-9,12-13H,10-11H2,2-4H3
InChIKeyZSQLGWYOAUZXAJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.46
Rot. Bonds6

About 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene

1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene (PubChem CID 57306149) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene
PubChem CID57306149
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene
SMILESC#Cc1ccc(OC(C)OCCC(C)C)cc1
InChIInChI=1S/C15H20O2/c1-5-14-6-8-15(9-7-14)17-13(4)16-11-10-12(2)3/h1,6-9,12-13H,10-11H2,2-4H3
InChIKeyZSQLGWYOAUZXAJ-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-methoxy-4-[2-[1-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 146697935
3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate
CID 21412618
1-(2-bromoethoxy)ethoxybenzene
CID 69208548
1-ethenoxy-4-[2-[1-(4-ethenylphenoxy)ethoxy]ethoxy]benzene
CID 139881216
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
3-(4-ethynylphenoxy)propan-1-amine
CID 138985437
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene (CID 57306149) is 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene is C#Cc1ccc(OC(C)OCCC(C)C)cc1.
What is the InChIKey of 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is ZSQLGWYOAUZXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-14-6-8-15(9-7-14)17-13(4)16-11-10-12(2)3/h1,6-9,12-13H,10-11H2,2-4H3.
What are the key properties of 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene?
1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 232.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[1-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 57306149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).