benzyl 2-propyldecanoate

C20H32O2 — CID 175305414

IUPACbenzyl 2-propyldecanoate
SMILESCCCCCCCCC(CCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-12-16-19(13-4-2)20(21)22-17-18-14-10-9-11-15-18/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3
InChIKeyNLYJZNWTMVWUAS-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.90
Rot. Bonds12

About benzyl 2-propyldecanoate

benzyl 2-propyldecanoate (PubChem CID 175305414) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is benzyl 2-propyldecanoate.

Molecular Properties

Compound Namebenzyl 2-propyldecanoate
PubChem CID175305414
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namebenzyl 2-propyldecanoate
SMILESCCCCCCCCC(CCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-12-16-19(13-4-2)20(21)22-17-18-14-10-9-11-15-18/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3
InChIKeyNLYJZNWTMVWUAS-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.90
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

benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-butylhexanoate
CID 175287311
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
3-phenylpropyl 2-heptylundecanoate
CID 129279131
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
4-phenylbutyl 2-heptylundecanoate
CID 129279311
benzyl 2-phenylheptanoate
CID 175026183
4-phenylbutyl 2-butyloctanoate
CID 129279338

Frequently Asked Questions

What is the IUPAC name of benzyl 2-propyldecanoate?
The IUPAC name of benzyl 2-propyldecanoate (CID 175305414) is benzyl 2-propyldecanoate.
What is the SMILES notation for benzyl 2-propyldecanoate?
The canonical SMILES for benzyl 2-propyldecanoate is CCCCCCCCC(CCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-propyldecanoate?
The InChIKey is NLYJZNWTMVWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-6-7-8-12-16-19(13-4-2)20(21)22-17-18-14-10-9-11-15-18/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of benzyl 2-propyldecanoate?
benzyl 2-propyldecanoate has a molecular weight of 304.47 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-propyldecanoate is sourced from PubChem (CID 175305414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).