(3,6-diacetyloxy-2,4-dimethylheptyl) acetate

C15H26O6 — CID 538676

IUPAC(3,6-diacetyloxy-2,4-dimethylheptyl) acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(C)CC(C)OC(C)=O
InChIInChI=1S/C15H26O6/c1-9(7-11(3)20-13(5)17)15(21-14(6)18)10(2)8-19-12(4)16/h9-11,15H,7-8H2,1-6H3
InChIKeyJUIRJXRCYZBVEL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.10
Rot. Bonds8

About (3,6-diacetyloxy-2,4-dimethylheptyl) acetate

(3,6-diacetyloxy-2,4-dimethylheptyl) acetate (PubChem CID 538676) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3,6-diacetyloxy-2,4-dimethylheptyl) acetate.

Molecular Properties

Compound Name(3,6-diacetyloxy-2,4-dimethylheptyl) acetate
PubChem CID538676
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(3,6-diacetyloxy-2,4-dimethylheptyl) acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(C)CC(C)OC(C)=O
InChIInChI=1S/C15H26O6/c1-9(7-11(3)20-13(5)17)15(21-14(6)18)10(2)8-19-12(4)16/h9-11,15H,7-8H2,1-6H3
InChIKeyJUIRJXRCYZBVEL-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.10
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

[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
4-hydroxypentan-2-yl acetate;methane
CID 161366769
1-methoxypropan-2-yl acetate;2-methoxypropyl acetate
CID 87233398
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
4-acetyloxy-2-methylpentanoic acid
CID 172684875
[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
CID 10926229

Frequently Asked Questions

What is the IUPAC name of (3,6-diacetyloxy-2,4-dimethylheptyl) acetate?
The IUPAC name of (3,6-diacetyloxy-2,4-dimethylheptyl) acetate (CID 538676) is (3,6-diacetyloxy-2,4-dimethylheptyl) acetate.
What is the SMILES notation for (3,6-diacetyloxy-2,4-dimethylheptyl) acetate?
The canonical SMILES for (3,6-diacetyloxy-2,4-dimethylheptyl) acetate is CC(=O)OCC(C)C(OC(C)=O)C(C)CC(C)OC(C)=O.
What is the InChIKey of (3,6-diacetyloxy-2,4-dimethylheptyl) acetate?
The InChIKey is JUIRJXRCYZBVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-9(7-11(3)20-13(5)17)15(21-14(6)18)10(2)8-19-12(4)16/h9-11,15H,7-8H2,1-6H3.
What are the key properties of (3,6-diacetyloxy-2,4-dimethylheptyl) acetate?
(3,6-diacetyloxy-2,4-dimethylheptyl) acetate has a molecular weight of 302.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-diacetyloxy-2,4-dimethylheptyl) acetate is sourced from PubChem (CID 538676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).