(5-carboxyoxy-4-methylpentan-2-yl) carbonate

C8H13O6- — CID 19033546

IUPAC(5-carboxyoxy-4-methylpentan-2-yl) carbonate
SMILESCC(COC(=O)O)CC(C)OC(=O)[O-]
InChIInChI=1S/C8H14O6/c1-5(4-13-7(9)10)3-6(2)14-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1
InChIKeyOHMSNXHYRNYXNH-UHFFFAOYSA-M
MW205.19 g/mol
LogP0.46
Rot. Bonds5

About (5-carboxyoxy-4-methylpentan-2-yl) carbonate

(5-carboxyoxy-4-methylpentan-2-yl) carbonate (PubChem CID 19033546) has the molecular formula C8H13O6- and a molecular weight of 205.19 g/mol. Its IUPAC name is (5-carboxyoxy-4-methylpentan-2-yl) carbonate.

Molecular Properties

Compound Name(5-carboxyoxy-4-methylpentan-2-yl) carbonate
PubChem CID19033546
Molecular FormulaC8H13O6-
Molecular Weight205.19 g/mol
Exact Mass205.07
IUPAC Name(5-carboxyoxy-4-methylpentan-2-yl) carbonate
SMILESCC(COC(=O)O)CC(C)OC(=O)[O-]
InChIInChI=1S/C8H14O6/c1-5(4-13-7(9)10)3-6(2)14-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1
InChIKeyOHMSNXHYRNYXNH-UHFFFAOYSA-M
XLogP0.46
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-carboxyoxy-3-methoxypropan-2-yl) carbonate
CID 19927087
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
1-carboxyoxypropan-2-yl hydrogen carbonate;perchloric acid
CID 87526850
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
CID 87918365
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467
(4-ethyl-2-methylhexyl) 2-chloropropanoate
CID 154020892
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
2-fluorobutyl hydrogen carbonate
CID 87127877

Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-4-methylpentan-2-yl) carbonate?
The IUPAC name of (5-carboxyoxy-4-methylpentan-2-yl) carbonate (CID 19033546) is (5-carboxyoxy-4-methylpentan-2-yl) carbonate.
What is the SMILES notation for (5-carboxyoxy-4-methylpentan-2-yl) carbonate?
The canonical SMILES for (5-carboxyoxy-4-methylpentan-2-yl) carbonate is CC(COC(=O)O)CC(C)OC(=O)[O-].
What is the InChIKey of (5-carboxyoxy-4-methylpentan-2-yl) carbonate?
The InChIKey is OHMSNXHYRNYXNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O6/c1-5(4-13-7(9)10)3-6(2)14-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of (5-carboxyoxy-4-methylpentan-2-yl) carbonate?
(5-carboxyoxy-4-methylpentan-2-yl) carbonate has a molecular weight of 205.19 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-4-methylpentan-2-yl) carbonate is sourced from PubChem (CID 19033546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).