(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate

C16H30O3 — CID 163644579

IUPAC(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CCC(=O)CCCOC(=O)CC(C)(C)C
InChIInChI=1S/C16H30O3/c1-15(2,3)10-9-13(17)8-7-11-19-14(18)12-16(4,5)6/h7-12H2,1-6H3
InChIKeyIHDYAABLZOJULJ-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.14
Rot. Bonds7

About (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate

(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate (PubChem CID 163644579) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
PubChem CID163644579
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CCC(=O)CCCOC(=O)CC(C)(C)C
InChIInChI=1S/C16H30O3/c1-15(2,3)10-9-13(17)8-7-11-19-14(18)12-16(4,5)6/h7-12H2,1-6H3
InChIKeyIHDYAABLZOJULJ-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutyl 3,3-dimethylbutanoate
CID 121289442
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
octadecyl 4,4-dimethylpentanoate
CID 174604601
2,2-dimethyldodecane-5,8-dione
CID 13333855
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2,2-dimethyldodecan-5-one
CID 114970047
9-amino-2,2-dimethyldecan-5-one
CID 116610021
2,2,14,14-tetramethylpentadecane-3,11-dione
CID 162694763
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate
CID 90137653

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate?
The IUPAC name of (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate (CID 163644579) is (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate?
The canonical SMILES for (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate is CC(C)(C)CCC(=O)CCCOC(=O)CC(C)(C)C.
What is the InChIKey of (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate?
The InChIKey is IHDYAABLZOJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-15(2,3)10-9-13(17)8-7-11-19-14(18)12-16(4,5)6/h7-12H2,1-6H3.
What are the key properties of (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate?
(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate has a molecular weight of 270.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 163644579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).