methyl 14-acetyloxyhexadecanoate

C19H36O4 — CID 71410392

IUPACmethyl 14-acetyloxyhexadecanoate
SMILESCCC(CCCCCCCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C19H36O4/c1-4-18(23-17(2)20)15-13-11-9-7-5-6-8-10-12-14-16-19(21)22-3/h18H,4-16H2,1-3H3
InChIKeyOBLRDURBPHQHFJ-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds15

About methyl 14-acetyloxyhexadecanoate

methyl 14-acetyloxyhexadecanoate (PubChem CID 71410392) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 14-acetyloxyhexadecanoate.

Molecular Properties

Compound Namemethyl 14-acetyloxyhexadecanoate
PubChem CID71410392
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 14-acetyloxyhexadecanoate
SMILESCCC(CCCCCCCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C19H36O4/c1-4-18(23-17(2)20)15-13-11-9-7-5-6-8-10-12-14-16-19(21)22-3/h18H,4-16H2,1-3H3
InChIKeyOBLRDURBPHQHFJ-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate
CID 141157943
[(3S)-nonan-3-yl] acetate
CID 76967958
8-hydroxyoctan-3-yl acetate
CID 101015615
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
methyl (13R)-13-methoxynonadecanoate
CID 163048020

Frequently Asked Questions

What is the IUPAC name of methyl 14-acetyloxyhexadecanoate?
The IUPAC name of methyl 14-acetyloxyhexadecanoate (CID 71410392) is methyl 14-acetyloxyhexadecanoate.
What is the SMILES notation for methyl 14-acetyloxyhexadecanoate?
The canonical SMILES for methyl 14-acetyloxyhexadecanoate is CCC(CCCCCCCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 14-acetyloxyhexadecanoate?
The InChIKey is OBLRDURBPHQHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-18(23-17(2)20)15-13-11-9-7-5-6-8-10-12-14-16-19(21)22-3/h18H,4-16H2,1-3H3.
What are the key properties of methyl 14-acetyloxyhexadecanoate?
methyl 14-acetyloxyhexadecanoate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-acetyloxyhexadecanoate is sourced from PubChem (CID 71410392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).