2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate

C19H30O4 — CID 174922501

IUPAC2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
SMILESCC(C)COC(=O)C(C)C.CC(C)COC(=O)c1ccccc1
InChIInChI=1S/C11H14O2.C8H16O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4/h3-7,9H,8H2,1-2H3;6-7H,5H2,1-4H3
InChIKeyPLRWMBCTIBBZFD-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.34
Rot. Bonds6

About 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate

2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate (PubChem CID 174922501) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
PubChem CID174922501
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
SMILESCC(C)COC(=O)C(C)C.CC(C)COC(=O)c1ccccc1
InChIInChI=1S/C11H14O2.C8H16O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4/h3-7,9H,8H2,1-2H3;6-7H,5H2,1-4H3
InChIKeyPLRWMBCTIBBZFD-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-methylpropyl 2-benzoylbenzoate
CID 142743650
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-methylpropyl 4-aminobenzoate
CID 23616374
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate?
The IUPAC name of 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate (CID 174922501) is 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate?
The canonical SMILES for 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate is CC(C)COC(=O)C(C)C.CC(C)COC(=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate?
The InChIKey is PLRWMBCTIBBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C8H16O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4/h3-7,9H,8H2,1-2H3;6-7H,5H2,1-4H3.
What are the key properties of 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate?
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate has a molecular weight of 322.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate is sourced from PubChem (CID 174922501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).