2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate

C16H30O5 — CID 91693507

IUPAC2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
SMILESCCCCCCC(C)OC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C16H30O5/c1-5-6-7-8-9-14(4)21-16(18)12-19-11-15(17)20-10-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyAZDLUJNDJGTHKC-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.10
Rot. Bonds12

About 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate

2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate (PubChem CID 91693507) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
PubChem CID91693507
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
SMILESCCCCCCC(C)OC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C16H30O5/c1-5-6-7-8-9-14(4)21-16(18)12-19-11-15(17)20-10-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyAZDLUJNDJGTHKC-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
decan-2-yl 2-methylpropyl carbonate
CID 91692891
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
ethyl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91709862
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate?
The IUPAC name of 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate (CID 91693507) is 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate.
What is the SMILES notation for 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate?
The canonical SMILES for 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate is CCCCCCC(C)OC(=O)COCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate?
The InChIKey is AZDLUJNDJGTHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-6-7-8-9-14(4)21-16(18)12-19-11-15(17)20-10-13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate?
2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate has a molecular weight of 302.41 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate is sourced from PubChem (CID 91693507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).