benzyl 2-butylhexanoate

C17H26O2 — CID 175287311

IUPACbenzyl 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-12-16(13-6-4-2)17(18)19-14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3
InChIKeyUXVNQXVKRXFXRL-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.73
Rot. Bonds9

About benzyl 2-butylhexanoate

benzyl 2-butylhexanoate (PubChem CID 175287311) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is benzyl 2-butylhexanoate.

Molecular Properties

Compound Namebenzyl 2-butylhexanoate
PubChem CID175287311
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebenzyl 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-12-16(13-6-4-2)17(18)19-14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3
InChIKeyUXVNQXVKRXFXRL-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-propyldecanoate
CID 175305414
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 2-hydroxydecanoate
CID 139390218
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
benzyl 2-phenylheptanoate
CID 175026183
4-phenylbutyl 2-butyloctanoate
CID 129279338
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644

Frequently Asked Questions

What is the IUPAC name of benzyl 2-butylhexanoate?
The IUPAC name of benzyl 2-butylhexanoate (CID 175287311) is benzyl 2-butylhexanoate.
What is the SMILES notation for benzyl 2-butylhexanoate?
The canonical SMILES for benzyl 2-butylhexanoate is CCCCC(CCCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-butylhexanoate?
The InChIKey is UXVNQXVKRXFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-12-16(13-6-4-2)17(18)19-14-15-10-8-7-9-11-15/h7-11,16H,3-6,12-14H2,1-2H3.
What are the key properties of benzyl 2-butylhexanoate?
benzyl 2-butylhexanoate has a molecular weight of 262.39 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-butylhexanoate is sourced from PubChem (CID 175287311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).