1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone

C15H18O2 — CID 135072066

IUPAC1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone
SMILESC#CC(OCCCC)c1ccccc1C(C)=O
InChIInChI=1S/C15H18O2/c1-4-6-11-17-15(5-2)14-10-8-7-9-13(14)12(3)16/h2,7-10,15H,4,6,11H2,1,3H3
InChIKeyZVTIYFXIKRVRGE-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone

1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone (PubChem CID 135072066) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone
PubChem CID135072066
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone
SMILESC#CC(OCCCC)c1ccccc1C(C)=O
InChIInChI=1S/C15H18O2/c1-4-6-11-17-15(5-2)14-10-8-7-9-13(14)12(3)16/h2,7-10,15H,4,6,11H2,1,3H3
InChIKeyZVTIYFXIKRVRGE-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
1-[2-(1-hydroxyprop-2-enyl)phenyl]ethanone
CID 89057752
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
CID 21365046
1-[2-[3-(4-ethoxyphenoxy)propoxy]phenyl]ethanone
CID 2284019
acetic acid;butoxybenzene
CID 162338086
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone?
The IUPAC name of 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone (CID 135072066) is 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone is C#CC(OCCCC)c1ccccc1C(C)=O.
What is the InChIKey of 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone?
The InChIKey is ZVTIYFXIKRVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-6-11-17-15(5-2)14-10-8-7-9-13(14)12(3)16/h2,7-10,15H,4,6,11H2,1,3H3.
What are the key properties of 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone?
1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone has a molecular weight of 230.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butoxyprop-2-ynyl)phenyl]ethanone is sourced from PubChem (CID 135072066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).