(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate

C17H26O2 — CID 102345880

IUPAC(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate
SMILESCc1ccc(COC(=O)C(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H26O2/c1-12-7-8-15(13(2)9-12)11-19-16(18)14(3)10-17(4,5)6/h7-9,14H,10-11H2,1-6H3
InChIKeyJVUYWBYYKWHTKO-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.42
Rot. Bonds4

About (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate

(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate (PubChem CID 102345880) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate
PubChem CID102345880
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate
SMILESCc1ccc(COC(=O)C(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H26O2/c1-12-7-8-15(13(2)9-12)11-19-16(18)14(3)10-17(4,5)6/h7-9,14H,10-11H2,1-6H3
InChIKeyJVUYWBYYKWHTKO-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylphenyl)methyl 2-aminoacetate
CID 82112007
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
(2R)-1-[(2,4-dimethylphenyl)methoxy]propan-2-amine
CID 96656753
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
ethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-2,3-dimethylpentanoate
CID 19975275
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
2-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
CID 8934238
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate?
The IUPAC name of (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate (CID 102345880) is (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate is Cc1ccc(COC(=O)C(C)CC(C)(C)C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate?
The InChIKey is JVUYWBYYKWHTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-7-8-15(13(2)9-12)11-19-16(18)14(3)10-17(4,5)6/h7-9,14H,10-11H2,1-6H3.
What are the key properties of (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate?
(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate has a molecular weight of 262.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 102345880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).