benzhydryl hexacosanoate

C39H62O2 — CID 23119643

IUPACbenzhydryl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-35-38(40)41-39(36-31-26-24-27-32-36)37-33-28-25-29-34-37/h24-29,31-34,39H,2-23,30,35H2,1H3
InChIKeyNJYUYKWODDJGFI-UHFFFAOYSA-N
MW562.92 g/mol
LogP12.70
Rot. Bonds27

About benzhydryl hexacosanoate

benzhydryl hexacosanoate (PubChem CID 23119643) has the molecular formula C39H62O2 and a molecular weight of 562.92 g/mol. Its IUPAC name is benzhydryl hexacosanoate.

Molecular Properties

Compound Namebenzhydryl hexacosanoate
PubChem CID23119643
Molecular FormulaC39H62O2
Molecular Weight562.92 g/mol
Exact Mass562.47
IUPAC Namebenzhydryl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-35-38(40)41-39(36-31-26-24-27-32-36)37-33-28-25-29-34-37/h24-29,31-34,39H,2-23,30,35H2,1H3
InChIKeyNJYUYKWODDJGFI-UHFFFAOYSA-N
XLogP12.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268

Frequently Asked Questions

What is the IUPAC name of benzhydryl hexacosanoate?
The IUPAC name of benzhydryl hexacosanoate (CID 23119643) is benzhydryl hexacosanoate.
What is the SMILES notation for benzhydryl hexacosanoate?
The canonical SMILES for benzhydryl hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl hexacosanoate?
The InChIKey is NJYUYKWODDJGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-35-38(40)41-39(36-31-26-24-27-32-36)37-33-28-25-29-34-37/h24-29,31-34,39H,2-23,30,35H2,1H3.
What are the key properties of benzhydryl hexacosanoate?
benzhydryl hexacosanoate has a molecular weight of 562.92 g/mol, XLogP of 12.70, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl hexacosanoate is sourced from PubChem (CID 23119643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).