2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid

C12H18O6 — CID 129188360

IUPAC2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1COC(=O)CCOC(=O)C1
InChIInChI=1S/C12H18O6/c1-3-12(2,11(15)16)8-6-10(14)17-5-4-9(13)18-7-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyMMQCDNFKTBFITQ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.98
Rot. Bonds3

About 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid

2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid (PubChem CID 129188360) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
PubChem CID129188360
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1COC(=O)CCOC(=O)C1
InChIInChI=1S/C12H18O6/c1-3-12(2,11(15)16)8-6-10(14)17-5-4-9(13)18-7-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyMMQCDNFKTBFITQ-UHFFFAOYSA-N
XLogP0.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(3-hydroxypentan-3-yl)oxolan-2-one
CID 102487996
2-(2-oxooxan-4-yl)butan-2-yl 2,2-dimethylbutanoate
CID 23561942
1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11429856
5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
CID 68581784
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
CID 138742562
3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid
CID 172733501
4-(2,2-dimethylbutoxy)oxolan-2-one
CID 123413829
1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175143575
(5S)-5-tert-butyloxepan-2-one
CID 13139227
oxolan-2-one;propane
CID 91446607
2-(5-oxooxolan-3-yl)acetyl chloride
CID 119098756

Frequently Asked Questions

What is the IUPAC name of 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid (CID 129188360) is 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)C1COC(=O)CCOC(=O)C1.
What is the InChIKey of 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid?
The InChIKey is MMQCDNFKTBFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-12(2,11(15)16)8-6-10(14)17-5-4-9(13)18-7-8/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid?
2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid is sourced from PubChem (CID 129188360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).