2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate

C18H26O3 — CID 138572836

IUPAC2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
SMILESCC(C)C(C)C(=O)c1ccc(C(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C18H26O3/c1-12(2)13(3)16(19)14-7-9-15(10-8-14)17(20)21-11-18(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyKKTIABACDHQKDC-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.36
Rot. Bonds5

About 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate

2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate (PubChem CID 138572836) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
PubChem CID138572836
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
SMILESCC(C)C(C)C(=O)c1ccc(C(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C18H26O3/c1-12(2)13(3)16(19)14-7-9-15(10-8-14)17(20)21-11-18(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyKKTIABACDHQKDC-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
2,2,4-trimethylpentyl benzoate
CID 146500869
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604
[2-methyl-2-(2-methylpropylamino)propyl] 4-aminobenzoate;hydrochloride
CID 138401564

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate?
The IUPAC name of 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate (CID 138572836) is 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate?
The canonical SMILES for 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate is CC(C)C(C)C(=O)c1ccc(C(=O)OCC(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate?
The InChIKey is KKTIABACDHQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)13(3)16(19)14-7-9-15(10-8-14)17(20)21-11-18(4,5)6/h7-10,12-13H,11H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate?
2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate has a molecular weight of 290.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate is sourced from PubChem (CID 138572836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).