4-methylpentan-2-yl 2,4,4-trimethylpentanoate

C14H28O2 — CID 123586780

IUPAC4-methylpentan-2-yl 2,4,4-trimethylpentanoate
SMILESCC(C)CC(C)OC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(2)8-12(4)16-13(15)11(3)9-14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyUOULGLRYPXNWKZ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.04
Rot. Bonds5

About 4-methylpentan-2-yl 2,4,4-trimethylpentanoate

4-methylpentan-2-yl 2,4,4-trimethylpentanoate (PubChem CID 123586780) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2,4,4-trimethylpentanoate
PubChem CID123586780
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name4-methylpentan-2-yl 2,4,4-trimethylpentanoate
SMILESCC(C)CC(C)OC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(2)8-12(4)16-13(15)11(3)9-14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyUOULGLRYPXNWKZ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2,4,4-trimethylpentanoate?
The IUPAC name of 4-methylpentan-2-yl 2,4,4-trimethylpentanoate (CID 123586780) is 4-methylpentan-2-yl 2,4,4-trimethylpentanoate.
What is the SMILES notation for 4-methylpentan-2-yl 2,4,4-trimethylpentanoate?
The canonical SMILES for 4-methylpentan-2-yl 2,4,4-trimethylpentanoate is CC(C)CC(C)OC(=O)C(C)CC(C)(C)C.
What is the InChIKey of 4-methylpentan-2-yl 2,4,4-trimethylpentanoate?
The InChIKey is UOULGLRYPXNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-10(2)8-12(4)16-13(15)11(3)9-14(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 4-methylpentan-2-yl 2,4,4-trimethylpentanoate?
4-methylpentan-2-yl 2,4,4-trimethylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 123586780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).