butyl 2-phenyltetradecanoate

C24H40O2 — CID 70564720

IUPACbutyl 2-phenyltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)24(25)26-21-6-4-2/h14-16,18-19,23H,3-13,17,20-21H2,1-2H3
InChIKeyWLKVNORTUHEYNA-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.42
Rot. Bonds16

About butyl 2-phenyltetradecanoate

butyl 2-phenyltetradecanoate (PubChem CID 70564720) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is butyl 2-phenyltetradecanoate.

Molecular Properties

Compound Namebutyl 2-phenyltetradecanoate
PubChem CID70564720
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namebutyl 2-phenyltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)24(25)26-21-6-4-2/h14-16,18-19,23H,3-13,17,20-21H2,1-2H3
InChIKeyWLKVNORTUHEYNA-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.42
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

butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
heptyl 2-phenylhexanoate
CID 67351180
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
methyl 2-phenylheptanoate
CID 143443478
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
benzyl 2-phenylheptanoate
CID 175026183
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
propan-2-yl 2-phenylheptanoate
CID 11075819
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of butyl 2-phenyltetradecanoate?
The IUPAC name of butyl 2-phenyltetradecanoate (CID 70564720) is butyl 2-phenyltetradecanoate.
What is the SMILES notation for butyl 2-phenyltetradecanoate?
The canonical SMILES for butyl 2-phenyltetradecanoate is CCCCCCCCCCCCC(C(=O)OCCCC)c1ccccc1.
What is the InChIKey of butyl 2-phenyltetradecanoate?
The InChIKey is WLKVNORTUHEYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-5-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)24(25)26-21-6-4-2/h14-16,18-19,23H,3-13,17,20-21H2,1-2H3.
What are the key properties of butyl 2-phenyltetradecanoate?
butyl 2-phenyltetradecanoate has a molecular weight of 360.58 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-phenyltetradecanoate is sourced from PubChem (CID 70564720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).