1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one

C20H26O4 — CID 171498134

IUPAC1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(C#CCOCCOCC(C)=O)c1CC
InChIInChI=1S/C20H26O4/c1-4-8-20(22)19-11-6-9-17(18(19)5-2)10-7-12-23-13-14-24-15-16(3)21/h6,9,11H,4-5,8,12-15H2,1-3H3
InChIKeyQLVUTICMGGRLJT-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.21
Rot. Bonds10

About 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one

1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one (PubChem CID 171498134) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one
PubChem CID171498134
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(C#CCOCCOCC(C)=O)c1CC
InChIInChI=1S/C20H26O4/c1-4-8-20(22)19-11-6-9-17(18(19)5-2)10-7-12-23-13-14-24-15-16(3)21/h6,9,11H,4-5,8,12-15H2,1-3H3
InChIKeyQLVUTICMGGRLJT-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(3-butanoyl-2-ethylphenyl)-2-(2-butoxyethoxy)acetamide
CID 171498043
3-acetyl-2-ethylbenzonitrile
CID 91208313
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
2-(2-butoxyethoxy)-1-(2-methylphenyl)ethanone
CID 43800169
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
CID 142365185
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
CID 138398531
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
1-(2-chloro-3-methylphenyl)-2-propoxyethanone
CID 115783219

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one?
The IUPAC name of 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one (CID 171498134) is 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one?
The canonical SMILES for 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one is CCCC(=O)c1cccc(C#CCOCCOCC(C)=O)c1CC.
What is the InChIKey of 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one?
The InChIKey is QLVUTICMGGRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-8-20(22)19-11-6-9-17(18(19)5-2)10-7-12-23-13-14-24-15-16(3)21/h6,9,11H,4-5,8,12-15H2,1-3H3.
What are the key properties of 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one?
1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one has a molecular weight of 330.42 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one is sourced from PubChem (CID 171498134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).