(5-acetyloxy-2,4-dimethylpentyl) acetate

C11H20O4 — CID 22951898

IUPAC(5-acetyloxy-2,4-dimethylpentyl) acetate
SMILESCC(=O)OCC(C)CC(C)COC(C)=O
InChIInChI=1S/C11H20O4/c1-8(6-14-10(3)12)5-9(2)7-15-11(4)13/h8-9H,5-7H2,1-4H3
InChIKeyUNNGOUYWOUZWLD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds6

About (5-acetyloxy-2,4-dimethylpentyl) acetate

(5-acetyloxy-2,4-dimethylpentyl) acetate (PubChem CID 22951898) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (5-acetyloxy-2,4-dimethylpentyl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-2,4-dimethylpentyl) acetate
PubChem CID22951898
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(5-acetyloxy-2,4-dimethylpentyl) acetate
SMILESCC(=O)OCC(C)CC(C)COC(C)=O
InChIInChI=1S/C11H20O4/c1-8(6-14-10(3)12)5-9(2)7-15-11(4)13/h8-9H,5-7H2,1-4H3
InChIKeyUNNGOUYWOUZWLD-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
2,5-dimethylhexyl acetate
CID 90020662
(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
CID 89380851
2-methylpropyl acetate;hydrate
CID 86585368
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
2-chloropropyl acetate
CID 527885
2-hydroxypropyl acetate;mercury
CID 174858394
[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
CID 11821965
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
dichloromethane;2-methylpropyl acetate
CID 174845885

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,4-dimethylpentyl) acetate?
The IUPAC name of (5-acetyloxy-2,4-dimethylpentyl) acetate (CID 22951898) is (5-acetyloxy-2,4-dimethylpentyl) acetate.
What is the SMILES notation for (5-acetyloxy-2,4-dimethylpentyl) acetate?
The canonical SMILES for (5-acetyloxy-2,4-dimethylpentyl) acetate is CC(=O)OCC(C)CC(C)COC(C)=O.
What is the InChIKey of (5-acetyloxy-2,4-dimethylpentyl) acetate?
The InChIKey is UNNGOUYWOUZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(6-14-10(3)12)5-9(2)7-15-11(4)13/h8-9H,5-7H2,1-4H3.
What are the key properties of (5-acetyloxy-2,4-dimethylpentyl) acetate?
(5-acetyloxy-2,4-dimethylpentyl) acetate has a molecular weight of 216.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2,4-dimethylpentyl) acetate is sourced from PubChem (CID 22951898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).