(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate

C21H40O4 — CID 135224838

IUPAC(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate
SMILESCCCCCCC(OC(=O)C(C)(C)C(CC)CC(C)C)C(=O)OCC
InChIInChI=1S/C21H40O4/c1-8-11-12-13-14-18(19(22)24-10-3)25-20(23)21(6,7)17(9-2)15-16(4)5/h16-18H,8-15H2,1-7H3
InChIKeyRNHGYWWFGPVGGM-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.53
Rot. Bonds13

About (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate

(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate (PubChem CID 135224838) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate
PubChem CID135224838
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate
SMILESCCCCCCC(OC(=O)C(C)(C)C(CC)CC(C)C)C(=O)OCC
InChIInChI=1S/C21H40O4/c1-8-11-12-13-14-18(19(22)24-10-3)25-20(23)21(6,7)17(9-2)15-16(4)5/h16-18H,8-15H2,1-7H3
InChIKeyRNHGYWWFGPVGGM-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl 2-butanoyloxyheptanoate
CID 134605685
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
ethyl 2-ethyldocosanoate
CID 175304380
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
2-methylpropyl 2-octadecanoyloxyoctadecanoate
CID 139602810
dodecyl 2-(3-methylbutanoyloxy)hexadecanoate
CID 87965115
ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
CID 114868881
butyl 2-acetyloxyoctadecanoate
CID 87275943

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate?
The IUPAC name of (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate (CID 135224838) is (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate.
What is the SMILES notation for (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate?
The canonical SMILES for (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate is CCCCCCC(OC(=O)C(C)(C)C(CC)CC(C)C)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate?
The InChIKey is RNHGYWWFGPVGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-8-11-12-13-14-18(19(22)24-10-3)25-20(23)21(6,7)17(9-2)15-16(4)5/h16-18H,8-15H2,1-7H3.
What are the key properties of (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate?
(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate has a molecular weight of 356.55 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate is sourced from PubChem (CID 135224838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).