nonadecyl 2-ethylbutanoate

C25H50O2 — CID 91709791

IUPACnonadecyl 2-ethylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC
InChIInChI=1S/C25H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26)24(5-2)6-3/h24H,4-23H2,1-3H3
InChIKeyNPXIACSPPSTKJG-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds21

About nonadecyl 2-ethylbutanoate

nonadecyl 2-ethylbutanoate (PubChem CID 91709791) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is nonadecyl 2-ethylbutanoate.

Molecular Properties

Compound Namenonadecyl 2-ethylbutanoate
PubChem CID91709791
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namenonadecyl 2-ethylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC
InChIInChI=1S/C25H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26)24(5-2)6-3/h24H,4-23H2,1-3H3
InChIKeyNPXIACSPPSTKJG-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
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

icosyl 2-ethylbutanoate
CID 91709792
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
dihexyl 2-ethylbutanedioate
CID 138539583
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of nonadecyl 2-ethylbutanoate?
The IUPAC name of nonadecyl 2-ethylbutanoate (CID 91709791) is nonadecyl 2-ethylbutanoate.
What is the SMILES notation for nonadecyl 2-ethylbutanoate?
The canonical SMILES for nonadecyl 2-ethylbutanoate is CCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC.
What is the InChIKey of nonadecyl 2-ethylbutanoate?
The InChIKey is NPXIACSPPSTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26)24(5-2)6-3/h24H,4-23H2,1-3H3.
What are the key properties of nonadecyl 2-ethylbutanoate?
nonadecyl 2-ethylbutanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl 2-ethylbutanoate is sourced from PubChem (CID 91709791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).