carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate

C12H22O5 — CID 140981056

IUPACcarboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
SMILESCC(C)C(C)(C(C)C)C(C)OC(=O)OC(=O)O
InChIInChI=1S/C12H22O5/c1-7(2)12(6,8(3)4)9(5)16-11(15)17-10(13)14/h7-9H,1-6H3,(H,13,14)
InChIKeyUFDDUQGJPUJDFZ-UHFFFAOYSA-N
MW246.30 g/mol
LogP3.52
Rot. Bonds4

About carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate

carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate (PubChem CID 140981056) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate.

Molecular Properties

Compound Namecarboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
PubChem CID140981056
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namecarboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
SMILESCC(C)C(C)(C(C)C)C(C)OC(=O)OC(=O)O
InChIInChI=1S/C12H22O5/c1-7(2)12(6,8(3)4)9(5)16-11(15)17-10(13)14/h7-9H,1-6H3,(H,13,14)
InChIKeyUFDDUQGJPUJDFZ-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
dicarboxy carbonate
CID 18671322
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
dicarboxy carbonate;manganese
CID 174775106
tert-butyl carboxy carbonate;1,4-dioxane
CID 158983783
(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate
CID 87225444
tert-butyl carboxy carbonate;N,N-diethylethanamine
CID 158174670
azane;dicarboxy carbonate;zinc
CID 174882061
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
CID 54246079

Frequently Asked Questions

What is the IUPAC name of carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate?
The IUPAC name of carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate (CID 140981056) is carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate.
What is the SMILES notation for carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate?
The canonical SMILES for carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate is CC(C)C(C)(C(C)C)C(C)OC(=O)OC(=O)O.
What is the InChIKey of carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate?
The InChIKey is UFDDUQGJPUJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-7(2)12(6,8(3)4)9(5)16-11(15)17-10(13)14/h7-9H,1-6H3,(H,13,14).
What are the key properties of carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate?
carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate has a molecular weight of 246.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate is sourced from PubChem (CID 140981056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).