1-but-3-ynoxy-4-propylbenzene

C13H16O — CID 63654834

IUPAC1-but-3-ynoxy-4-propylbenzene
SMILESC#CCCOc1ccc(CCC)cc1
InChIInChI=1S/C13H16O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h1,7-10H,4-6,11H2,2H3
InChIKeyHZXLTEACHHYYCT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.04
Rot. Bonds5

About 1-but-3-ynoxy-4-propylbenzene

1-but-3-ynoxy-4-propylbenzene (PubChem CID 63654834) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-but-3-ynoxy-4-propylbenzene.

Molecular Properties

Compound Name1-but-3-ynoxy-4-propylbenzene
PubChem CID63654834
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-but-3-ynoxy-4-propylbenzene
SMILESC#CCCOc1ccc(CCC)cc1
InChIInChI=1S/C13H16O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h1,7-10H,4-6,11H2,2H3
InChIKeyHZXLTEACHHYYCT-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynyl-4-propylbenzene
CID 57182536
1-nonoxy-4-propylbenzene
CID 118632119
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
4-but-3-ynoxyphenol
CID 43143414
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775
1-(4-but-3-ynoxyphenyl)-N-ethylethanamine
CID 60880991
1-(4-hex-5-ynoxyphenyl)pentan-3-ol
CID 118434145
N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-4-propylbenzene?
The IUPAC name of 1-but-3-ynoxy-4-propylbenzene (CID 63654834) is 1-but-3-ynoxy-4-propylbenzene.
What is the SMILES notation for 1-but-3-ynoxy-4-propylbenzene?
The canonical SMILES for 1-but-3-ynoxy-4-propylbenzene is C#CCCOc1ccc(CCC)cc1.
What is the InChIKey of 1-but-3-ynoxy-4-propylbenzene?
The InChIKey is HZXLTEACHHYYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h1,7-10H,4-6,11H2,2H3.
What are the key properties of 1-but-3-ynoxy-4-propylbenzene?
1-but-3-ynoxy-4-propylbenzene has a molecular weight of 188.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-4-propylbenzene is sourced from PubChem (CID 63654834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).