pentan-2-yl 4-propan-2-ylbenzoate

C15H22O2 — CID 121443905

IUPACpentan-2-yl 4-propan-2-ylbenzoate
SMILESCCCC(C)OC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22O2/c1-5-6-12(4)17-15(16)14-9-7-13(8-10-14)11(2)3/h7-12H,5-6H2,1-4H3
InChIKeyDMGZAMONVBKSDB-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.16
Rot. Bonds5

About pentan-2-yl 4-propan-2-ylbenzoate

pentan-2-yl 4-propan-2-ylbenzoate (PubChem CID 121443905) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is pentan-2-yl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 4-propan-2-ylbenzoate
PubChem CID121443905
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namepentan-2-yl 4-propan-2-ylbenzoate
SMILESCCCC(C)OC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22O2/c1-5-6-12(4)17-15(16)14-9-7-13(8-10-14)11(2)3/h7-12H,5-6H2,1-4H3
InChIKeyDMGZAMONVBKSDB-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate
CID 175451776
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-propan-2-ylbenzoate?
The IUPAC name of pentan-2-yl 4-propan-2-ylbenzoate (CID 121443905) is pentan-2-yl 4-propan-2-ylbenzoate.
What is the SMILES notation for pentan-2-yl 4-propan-2-ylbenzoate?
The canonical SMILES for pentan-2-yl 4-propan-2-ylbenzoate is CCCC(C)OC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of pentan-2-yl 4-propan-2-ylbenzoate?
The InChIKey is DMGZAMONVBKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-12(4)17-15(16)14-9-7-13(8-10-14)11(2)3/h7-12H,5-6H2,1-4H3.
What are the key properties of pentan-2-yl 4-propan-2-ylbenzoate?
pentan-2-yl 4-propan-2-ylbenzoate has a molecular weight of 234.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-propan-2-ylbenzoate is sourced from PubChem (CID 121443905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).