(3,5,6-triacetyloxy-2-methylheptyl) acetate

C16H26O8 — CID 538194

IUPAC(3,5,6-triacetyloxy-2-methylheptyl) acetate
SMILESCC(=O)OCC(C)C(CC(OC(C)=O)C(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O8/c1-9(8-21-11(3)17)15(23-13(5)19)7-16(24-14(6)20)10(2)22-12(4)18/h9-10,15-16H,7-8H2,1-6H3
InChIKeyYDFHDEHPHLRGPE-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.39
Rot. Bonds9

About (3,5,6-triacetyloxy-2-methylheptyl) acetate

(3,5,6-triacetyloxy-2-methylheptyl) acetate (PubChem CID 538194) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-2-methylheptyl) acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-2-methylheptyl) acetate
PubChem CID538194
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(3,5,6-triacetyloxy-2-methylheptyl) acetate
SMILESCC(=O)OCC(C)C(CC(OC(C)=O)C(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O8/c1-9(8-21-11(3)17)15(23-13(5)19)7-16(24-14(6)20)10(2)22-12(4)18/h9-10,15-16H,7-8H2,1-6H3
InChIKeyYDFHDEHPHLRGPE-UHFFFAOYSA-N
XLogP1.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Perseitol heptaacetate
CID 539123
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
CID 174020740
[(2R,6S)-2,4,6,7-tetraacetyloxyheptyl] acetate
CID 10691788
1,2,3,4,5,6,7-hepta-O-acetyl-l-glycero-d-manno-heptitol
CID 14048382
d-Glycero-d-manno-heptitol hepta-acetate
CID 14048385
1,2,3,4,5,6,7-hepta-O-acetyl-l-glycero-d-gluco-heptitol
CID 14048388
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
CID 134975373
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
CID 176443130
CID 176443130

Frequently Asked Questions

What is the IUPAC name of (3,5,6-triacetyloxy-2-methylheptyl) acetate?
The IUPAC name of (3,5,6-triacetyloxy-2-methylheptyl) acetate (CID 538194) is (3,5,6-triacetyloxy-2-methylheptyl) acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-2-methylheptyl) acetate?
The canonical SMILES for (3,5,6-triacetyloxy-2-methylheptyl) acetate is CC(=O)OCC(C)C(CC(OC(C)=O)C(C)OC(C)=O)OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-2-methylheptyl) acetate?
The InChIKey is YDFHDEHPHLRGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-9(8-21-11(3)17)15(23-13(5)19)7-16(24-14(6)20)10(2)22-12(4)18/h9-10,15-16H,7-8H2,1-6H3.
What are the key properties of (3,5,6-triacetyloxy-2-methylheptyl) acetate?
(3,5,6-triacetyloxy-2-methylheptyl) acetate has a molecular weight of 346.38 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-triacetyloxy-2-methylheptyl) acetate is sourced from PubChem (CID 538194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).