[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate

C22H26O4 — CID 139891616

IUPAC[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
SMILESCC(=O)OC(C)(c1cccc(C)c1)C(C)(OC(C)=O)c1cccc(C)c1
InChIInChI=1S/C22H26O4/c1-15-9-7-11-19(13-15)21(5,25-17(3)23)22(6,26-18(4)24)20-12-8-10-16(2)14-20/h7-14H,1-6H3
InChIKeyOKCZMXWWBYUJDW-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.56
Rot. Bonds5

About [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate

[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate (PubChem CID 139891616) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
PubChem CID139891616
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
SMILESCC(=O)OC(C)(c1cccc(C)c1)C(C)(OC(C)=O)c1cccc(C)c1
InChIInChI=1S/C22H26O4/c1-15-9-7-11-19(13-15)21(5,25-17(3)23)22(6,26-18(4)24)20-12-8-10-16(2)14-20/h7-14H,1-6H3
InChIKeyOKCZMXWWBYUJDW-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
ethynyl 2-methyl-2-(3-methylphenyl)propanoate
CID 20820081
4,4-difluoro-4-(3-methylphenyl)butan-2-one
CID 105451355
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
CID 102590001
2-methyl-2-(3-methylphenyl)but-3-enoic acid
CID 135375632
acetic acid;azane;1,3-xylene
CID 21426934
methyl 4-[2-methyl-2-(3-methylphenyl)propanoyl]benzoate
CID 175175278

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate?
The IUPAC name of [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate (CID 139891616) is [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate.
What is the SMILES notation for [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate?
The canonical SMILES for [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate is CC(=O)OC(C)(c1cccc(C)c1)C(C)(OC(C)=O)c1cccc(C)c1.
What is the InChIKey of [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate?
The InChIKey is OKCZMXWWBYUJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15-9-7-11-19(13-15)21(5,25-17(3)23)22(6,26-18(4)24)20-12-8-10-16(2)14-20/h7-14H,1-6H3.
What are the key properties of [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate?
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate has a molecular weight of 354.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate is sourced from PubChem (CID 139891616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).