2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate

C14H26O4 — CID 177089265

IUPAC2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-13(2,3)8-7-11(15)17-9-10-18-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyTUTHSZLVRKURQR-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds5

About 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate

2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate (PubChem CID 177089265) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
PubChem CID177089265
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-13(2,3)8-7-11(15)17-9-10-18-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyTUTHSZLVRKURQR-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
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

2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
octadecyl 4,4-dimethylpentanoate
CID 174604601
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate (CID 177089265) is 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate?
The InChIKey is TUTHSZLVRKURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-13(2,3)8-7-11(15)17-9-10-18-12(16)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate?
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 177089265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).