(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate

C18H32O4 — CID 91501215

IUPAC(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate
SMILESCCOC(=O)C(C)OC(=O)CCC(C)(C)C=CCC(C)(C)C
InChIInChI=1S/C18H32O4/c1-8-21-16(20)14(2)22-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14H,8,10-11,13H2,1-7H3
InChIKeyOXKJSEQIXMSJIS-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds8

About (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate

(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate (PubChem CID 91501215) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate
PubChem CID91501215
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate
SMILESCCOC(=O)C(C)OC(=O)CCC(C)(C)C=CCC(C)(C)C
InChIInChI=1S/C18H32O4/c1-8-21-16(20)14(2)22-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14H,8,10-11,13H2,1-7H3
InChIKeyOXKJSEQIXMSJIS-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
CID 123827890
(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
CID 88989143
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate (CID 91501215) is (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate is CCOC(=O)C(C)OC(=O)CCC(C)(C)C=CCC(C)(C)C.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate?
The InChIKey is OXKJSEQIXMSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-8-21-16(20)14(2)22-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14H,8,10-11,13H2,1-7H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate?
(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate is sourced from PubChem (CID 91501215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).