1-(4-but-3-ynoxyphenyl)ethanone

C12H12O2 — CID 24705601

IUPAC1-(4-but-3-ynoxyphenyl)ethanone
SMILESC#CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H12O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h1,5-8H,4,9H2,2H3
InChIKeyDNPBHMIHBASKKP-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-but-3-ynoxyphenyl)ethanone

1-(4-but-3-ynoxyphenyl)ethanone (PubChem CID 24705601) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-but-3-ynoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-but-3-ynoxyphenyl)ethanone
PubChem CID24705601
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-(4-but-3-ynoxyphenyl)ethanone
SMILESC#CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C12H12O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h1,5-8H,4,9H2,2H3
InChIKeyDNPBHMIHBASKKP-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.29
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-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
4-but-3-ynoxyphenol
CID 43143414
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
2-(4-acetylphenoxy)ethylboronic acid
CID 130141835
4-(4-acetylphenoxy)butyl-trimethylazanium bromide
CID 71336135
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
N-[2-(4-acetylphenoxy)ethyl]-N-methylacetamide
CID 82037432
1-[4-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 75372281

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-ynoxyphenyl)ethanone?
The IUPAC name of 1-(4-but-3-ynoxyphenyl)ethanone (CID 24705601) is 1-(4-but-3-ynoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-but-3-ynoxyphenyl)ethanone?
The canonical SMILES for 1-(4-but-3-ynoxyphenyl)ethanone is C#CCCOc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-but-3-ynoxyphenyl)ethanone?
The InChIKey is DNPBHMIHBASKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h1,5-8H,4,9H2,2H3.
What are the key properties of 1-(4-but-3-ynoxyphenyl)ethanone?
1-(4-but-3-ynoxyphenyl)ethanone has a molecular weight of 188.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-ynoxyphenyl)ethanone is sourced from PubChem (CID 24705601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).