pentadecyl butanoate

C19H38O2 — CID 560582

IUPACpentadecyl butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3
InChIKeyBLUCLILBMXJZEJ-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.42
Rot. Bonds16

About pentadecyl butanoate

pentadecyl butanoate (PubChem CID 560582) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is pentadecyl butanoate.

Molecular Properties

Compound Namepentadecyl butanoate
PubChem CID560582
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namepentadecyl butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3
InChIKeyBLUCLILBMXJZEJ-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.42
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

butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
4-butanoyloxybutyl heptanoate
CID 176849500
CID 161369205
CID 161369205
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424

Frequently Asked Questions

What is the IUPAC name of pentadecyl butanoate?
The IUPAC name of pentadecyl butanoate (CID 560582) is pentadecyl butanoate.
What is the SMILES notation for pentadecyl butanoate?
The canonical SMILES for pentadecyl butanoate is CCCCCCCCCCCCCCCOC(=O)CCC.
What is the InChIKey of pentadecyl butanoate?
The InChIKey is BLUCLILBMXJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3.
What are the key properties of pentadecyl butanoate?
pentadecyl butanoate has a molecular weight of 298.51 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl butanoate is sourced from PubChem (CID 560582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).