[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate

C14H26O4 — CID 88576359

IUPAC[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
SMILESCC(=O)OC([C@H](OC(C)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-9(15)17-11(13(3,4)5)12(14(6,7)8)18-10(2)16/h11-12H,1-8H3/t11-,12?/m0/s1
InChIKeyBAQJINHPDWZYIY-PXYINDEMSA-N
MW258.36 g/mol
LogP2.94
Rot. Bonds3

About [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate

[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate (PubChem CID 88576359) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate.

Molecular Properties

Compound Name[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
PubChem CID88576359
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
SMILESCC(=O)OC([C@H](OC(C)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-9(15)17-11(13(3,4)5)12(14(6,7)8)18-10(2)16/h11-12H,1-8H3/t11-,12?/m0/s1
InChIKeyBAQJINHPDWZYIY-PXYINDEMSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
CID 10466915
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
propan-2-yl acetate;hydrochloride
CID 87336432
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
3,3-dimethylpentan-2-yl acetate
CID 55253134
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate?
The IUPAC name of [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate (CID 88576359) is [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate.
What is the SMILES notation for [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate?
The canonical SMILES for [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate is CC(=O)OC([C@H](OC(C)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate?
The InChIKey is BAQJINHPDWZYIY-PXYINDEMSA-N. The full InChI is InChI=1S/C14H26O4/c1-9(15)17-11(13(3,4)5)12(14(6,7)8)18-10(2)16/h11-12H,1-8H3/t11-,12?/m0/s1.
What are the key properties of [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate?
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate has a molecular weight of 258.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate is sourced from PubChem (CID 88576359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).