nonadecyl acetate

C21H42O2 — CID 537013

IUPACnonadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3-20H2,1-2H3
InChIKeyZFVGKJKNNMIUDD-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.20
Rot. Bonds18

About nonadecyl acetate

nonadecyl acetate (PubChem CID 537013) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is nonadecyl acetate.

Molecular Properties

Compound Namenonadecyl acetate
PubChem CID537013
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Namenonadecyl acetate
SMILESCCCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3-20H2,1-2H3
InChIKeyZFVGKJKNNMIUDD-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.20
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

Octyl Acetate
CID 8164
Dibutyl Sebacate
CID 7986
Hexyl Acetate
CID 8908
Ethyl Myristate
CID 31283
Dodecyl acetate
CID 8205
Decyl acetate
CID 8167
Heptyl butyrate
CID 62592
Octyl butyrate
CID 61030
Octyl propionate
CID 61096
Cetyl Palmitate
CID 10889
Ethyl stearate
CID 8122
Myristyl Acetate
CID 12531

Frequently Asked Questions

What is the IUPAC name of nonadecyl acetate?
The IUPAC name of nonadecyl acetate (CID 537013) is nonadecyl acetate.
What is the SMILES notation for nonadecyl acetate?
The canonical SMILES for nonadecyl acetate is CCCCCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of nonadecyl acetate?
The InChIKey is ZFVGKJKNNMIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3-20H2,1-2H3.
What are the key properties of nonadecyl acetate?
nonadecyl acetate has a molecular weight of 326.57 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl acetate is sourced from PubChem (CID 537013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).