[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate

C18H26O9 — CID 121427752

IUPAC[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(CCOC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H26O9/c1-12(19)9-15(22)25-7-5-18(4,27-17(24)11-14(3)21)6-8-26-16(23)10-13(2)20/h5-11H2,1-4H3
InChIKeyNVSRJDKLQSTBSK-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.09
Rot. Bonds13

About [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate

[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate (PubChem CID 121427752) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
PubChem CID121427752
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(CCOC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H26O9/c1-12(19)9-15(22)25-7-5-18(4,27-17(24)11-14(3)21)6-8-26-16(23)10-13(2)20/h5-11H2,1-4H3
InChIKeyNVSRJDKLQSTBSK-UHFFFAOYSA-N
XLogP1.09
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate 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-dimethylbutyl 3-oxobutanoate
CID 13081174
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
CID 174834791
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
3-chloropropyl 3-oxobutanoate
CID 10511540
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate?
The IUPAC name of [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate (CID 121427752) is [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate.
What is the SMILES notation for [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate?
The canonical SMILES for [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate is CC(=O)CC(=O)OCCC(C)(CCOC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate?
The InChIKey is NVSRJDKLQSTBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-12(19)9-15(22)25-7-5-18(4,27-17(24)11-14(3)21)6-8-26-16(23)10-13(2)20/h5-11H2,1-4H3.
What are the key properties of [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate?
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate has a molecular weight of 386.40 g/mol, XLogP of 1.09, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate is sourced from PubChem (CID 121427752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).