[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate

C13H24O4 — CID 19901577

IUPAC[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-8(2)11(14)16-13(7,10(5)6)17-12(15)9(3)4/h8-10H,1-7H3
InChIKeyYVXGFCSDGULPKS-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.76
Rot. Bonds5

About [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate

[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate (PubChem CID 19901577) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
PubChem CID19901577
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-8(2)11(14)16-13(7,10(5)6)17-12(15)9(3)4/h8-10H,1-7H3
InChIKeyYVXGFCSDGULPKS-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
CID 88512914
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
[1-(dimethylamino)-1-hydroxyethyl] 2-methylpropanoate
CID 153181636
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
2,3,5-trimethylhexan-2-yl 2-methylpropanoate
CID 130218539
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
tert-butyl 2-methylpropaneperoxoate
CID 160633746
[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 139815521
2,4-dihydroxyhexan-2-yl 2-methylpropanoate
CID 141043287

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate?
The IUPAC name of [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate (CID 19901577) is [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate?
The canonical SMILES for [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(C)(OC(=O)C(C)C)C(C)C.
What is the InChIKey of [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate?
The InChIKey is YVXGFCSDGULPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)11(14)16-13(7,10(5)6)17-12(15)9(3)4/h8-10H,1-7H3.
What are the key properties of [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate?
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate has a molecular weight of 244.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 19901577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).