2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate

C20H31NO4 — CID 70411150

IUPAC2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate
SMILESCCCC(=O)OCC(C)=C1CN(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C20H31NO4/c1-3-8-19(23)25-14-15(2)17-13-21(20(17)24)18(22)12-7-11-16-9-5-4-6-10-16/h16H,3-14H2,1-2H3
InChIKeyQTDPBRKMSPRGQJ-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.77
Rot. Bonds8

About 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate

2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate (PubChem CID 70411150) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate.

Molecular Properties

Compound Name2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate
PubChem CID70411150
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate
SMILESCCCC(=O)OCC(C)=C1CN(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C20H31NO4/c1-3-8-19(23)25-14-15(2)17-13-21(20(17)24)18(22)12-7-11-16-9-5-4-6-10-16/h16H,3-14H2,1-2H3
InChIKeyQTDPBRKMSPRGQJ-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl] butanoate
CID 70411149
4-cycloheptylbutyl butanoate
CID 54174835
1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
CID 70411372
2-cyclopentylethyl butanoate
CID 142409115
1-pentanoyl-3-propan-2-ylideneazetidin-2-one
CID 57313984
butyl 4-cyclopentylbutanoate
CID 175866077
butane;butylcyclohexane;pentan-2-one
CID 142809149
5-cyclopentylpentan-2-one
CID 18433881
[(2Z)-2-(2-oxoazetidin-3-ylidene)propyl] butanoate
CID 70411134
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
9-cyclopropylnonyl butanoate
CID 21445863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate?
The IUPAC name of 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate (CID 70411150) is 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate.
What is the SMILES notation for 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate?
The canonical SMILES for 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate is CCCC(=O)OCC(C)=C1CN(C(=O)CCCC2CCCCC2)C1=O.
What is the InChIKey of 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate?
The InChIKey is QTDPBRKMSPRGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-8-19(23)25-14-15(2)17-13-21(20(17)24)18(22)12-7-11-16-9-5-4-6-10-16/h16H,3-14H2,1-2H3.
What are the key properties of 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate?
2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate has a molecular weight of 349.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclohexylbutanoyl)-2-oxoazetidin-3-ylidene]propyl butanoate is sourced from PubChem (CID 70411150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).