benzyl 2-ethylhexanoate;hydrochloride

C15H23ClO2 — CID 141200166

IUPACbenzyl 2-ethylhexanoate;hydrochloride
SMILESCCCCC(CC)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22O2.ClH/c1-3-5-11-14(4-2)15(16)17-12-13-9-7-6-8-10-13;/h6-10,14H,3-5,11-12H2,1-2H3;1H
InChIKeyJSGTZVVEAKBDTN-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.37
Rot. Bonds7

About benzyl 2-ethylhexanoate;hydrochloride

benzyl 2-ethylhexanoate;hydrochloride (PubChem CID 141200166) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is benzyl 2-ethylhexanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-ethylhexanoate;hydrochloride
PubChem CID141200166
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Namebenzyl 2-ethylhexanoate;hydrochloride
SMILESCCCCC(CC)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22O2.ClH/c1-3-5-11-14(4-2)15(16)17-12-13-9-7-6-8-10-13;/h6-10,14H,3-5,11-12H2,1-2H3;1H
InChIKeyJSGTZVVEAKBDTN-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-butylhexanoate
CID 175287311
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
benzyl 2-propyldecanoate
CID 175305414
benzyl 2-ethylnon-7-enoate
CID 151050476
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
tribenzylstannyl 2-ethylhexanoate
CID 66766043
phenyl 2-ethylhexanoate
CID 11106897
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethylhexanoate;hydrochloride?
The IUPAC name of benzyl 2-ethylhexanoate;hydrochloride (CID 141200166) is benzyl 2-ethylhexanoate;hydrochloride.
What is the SMILES notation for benzyl 2-ethylhexanoate;hydrochloride?
The canonical SMILES for benzyl 2-ethylhexanoate;hydrochloride is CCCCC(CC)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl 2-ethylhexanoate;hydrochloride?
The InChIKey is JSGTZVVEAKBDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.ClH/c1-3-5-11-14(4-2)15(16)17-12-13-9-7-6-8-10-13;/h6-10,14H,3-5,11-12H2,1-2H3;1H.
What are the key properties of benzyl 2-ethylhexanoate;hydrochloride?
benzyl 2-ethylhexanoate;hydrochloride has a molecular weight of 270.80 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethylhexanoate;hydrochloride is sourced from PubChem (CID 141200166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).