methyl 4,6-diacetyloxy-2-methylhexanoate

C12H20O6 — CID 12570633

IUPACmethyl 4,6-diacetyloxy-2-methylhexanoate
SMILESCOC(=O)C(C)CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O6/c1-8(12(15)16-4)7-11(18-10(3)14)5-6-17-9(2)13/h8,11H,5-7H2,1-4H3
InChIKeyXGTVDNZHIZAIIY-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.07
Rot. Bonds7

About methyl 4,6-diacetyloxy-2-methylhexanoate

methyl 4,6-diacetyloxy-2-methylhexanoate (PubChem CID 12570633) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 4,6-diacetyloxy-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 4,6-diacetyloxy-2-methylhexanoate
PubChem CID12570633
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl 4,6-diacetyloxy-2-methylhexanoate
SMILESCOC(=O)C(C)CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O6/c1-8(12(15)16-4)7-11(18-10(3)14)5-6-17-9(2)13/h8,11H,5-7H2,1-4H3
InChIKeyXGTVDNZHIZAIIY-UHFFFAOYSA-N
XLogP1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-methylhexanoate
CID 234290
Diethyl isopentylmalonate
CID 79384
Ethyl 5-methyl-4-oxohexanoate
CID 12892835
Adipic acid, bis(1,3-dimethylbutyl) ester
CID 582170
Isopropyl 3,5,5-trimethylhexanoate
CID 103785
Hexanoic acid, 4-(acetyloxy)-, methyl ester
CID 526150
Diethyl 2-methylhexanedioate
CID 568427
Isopropyl 2-methylhexanoate
CID 14244192
Diethyl 2-prop-1-ylsuccinate
CID 21856079
Ethyl 4-acetoxyhexanoate
CID 529297
(4S,5R)-4-methyl-5-propan-2-yloxolan-2-one
CID 10877215
Diethyl 2-isobutylsuccinate
CID 11746445

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-diacetyloxy-2-methylhexanoate?
The IUPAC name of methyl 4,6-diacetyloxy-2-methylhexanoate (CID 12570633) is methyl 4,6-diacetyloxy-2-methylhexanoate.
What is the SMILES notation for methyl 4,6-diacetyloxy-2-methylhexanoate?
The canonical SMILES for methyl 4,6-diacetyloxy-2-methylhexanoate is COC(=O)C(C)CC(CCOC(C)=O)OC(C)=O.
What is the InChIKey of methyl 4,6-diacetyloxy-2-methylhexanoate?
The InChIKey is XGTVDNZHIZAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(12(15)16-4)7-11(18-10(3)14)5-6-17-9(2)13/h8,11H,5-7H2,1-4H3.
What are the key properties of methyl 4,6-diacetyloxy-2-methylhexanoate?
methyl 4,6-diacetyloxy-2-methylhexanoate has a molecular weight of 260.29 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-diacetyloxy-2-methylhexanoate is sourced from PubChem (CID 12570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).