2-methylpentyl 4-butylbenzoate

C17H26O2 — CID 91723771

IUPAC2-methylpentyl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OCC(C)CCC)cc1
InChIInChI=1S/C17H26O2/c1-4-6-8-15-9-11-16(12-10-15)17(18)19-13-14(3)7-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyFAXLCUOSVAHYMS-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.62
Rot. Bonds8

About 2-methylpentyl 4-butylbenzoate

2-methylpentyl 4-butylbenzoate (PubChem CID 91723771) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-methylpentyl 4-butylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 4-butylbenzoate
PubChem CID91723771
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-methylpentyl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OCC(C)CCC)cc1
InChIInChI=1S/C17H26O2/c1-4-6-8-15-9-11-16(12-10-15)17(18)19-13-14(3)7-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyFAXLCUOSVAHYMS-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
amino 4-butylbenzoate
CID 68976158
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
ethyl 4-octylbenzoate
CID 19591720
pentyl 4-(4-butylphenyl)benzoate
CID 70501993

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 4-butylbenzoate?
The IUPAC name of 2-methylpentyl 4-butylbenzoate (CID 91723771) is 2-methylpentyl 4-butylbenzoate.
What is the SMILES notation for 2-methylpentyl 4-butylbenzoate?
The canonical SMILES for 2-methylpentyl 4-butylbenzoate is CCCCc1ccc(C(=O)OCC(C)CCC)cc1.
What is the InChIKey of 2-methylpentyl 4-butylbenzoate?
The InChIKey is FAXLCUOSVAHYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-6-8-15-9-11-16(12-10-15)17(18)19-13-14(3)7-5-2/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of 2-methylpentyl 4-butylbenzoate?
2-methylpentyl 4-butylbenzoate has a molecular weight of 262.39 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 4-butylbenzoate is sourced from PubChem (CID 91723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).