methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate

C80H154O14 — CID 159123511

IUPACmethyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
SMILESCCCCCC(CCCC(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H42O6.C21H40O4.C19H38O2.C17H34O2/c1-5-6-10-14-21(28-19(2)24)16-13-17-22(29-20(3)25)15-11-8-7-9-12-18-23(26)27-4;1-4-5-6-7-8-10-13-16-20(25-19(2)22)17-14-11-9-12-15-18-21(23)24-3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h21-22H,5-18H2,1-4H3;20H,4-18H2,1-3H3;3-18H2,1-2H3;3-16H2,1-2H3
InChIKeyKFZLLLUYYKBWAG-UHFFFAOYSA-N
MW1340.10 g/mol
LogP23.53
Rot. Bonds65

About methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate

methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate (PubChem CID 159123511) has the molecular formula C80H154O14 and a molecular weight of 1340.10 g/mol. Its IUPAC name is methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate.

Molecular Properties

Compound Namemethyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
PubChem CID159123511
Molecular FormulaC80H154O14
Molecular Weight1340.10 g/mol
Exact Mass1339.13
IUPAC Namemethyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
SMILESCCCCCC(CCCC(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H42O6.C21H40O4.C19H38O2.C17H34O2/c1-5-6-10-14-21(28-19(2)24)16-13-17-22(29-20(3)25)15-11-8-7-9-12-18-23(26)27-4;1-4-5-6-7-8-10-13-16-20(25-19(2)22)17-14-11-9-12-15-18-21(23)24-3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h21-22H,5-18H2,1-4H3;20H,4-18H2,1-3H3;3-18H2,1-2H3;3-16H2,1-2H3
InChIKeyKFZLLLUYYKBWAG-UHFFFAOYSA-N
XLogP23.53
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds65
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.10
LogP ≤ 523.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl 14-acetyloxyhexadecanoate
CID 71410392
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl (13R)-13-methoxynonadecanoate
CID 163048020
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate
CID 141157943
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate?
The IUPAC name of methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate (CID 159123511) is methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate.
What is the SMILES notation for methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate?
The canonical SMILES for methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate is CCCCCC(CCCC(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O.CCCCCCCCCC(CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate?
The InChIKey is KFZLLLUYYKBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6.C21H40O4.C19H38O2.C17H34O2/c1-5-6-10-14-21(28-19(2)24)16-13-17-22(29-20(3)25)15-11-8-7-9-12-18-23(26)27-4;1-4-5-6-7-8-10-13-16-20(25-19(2)22)17-14-11-9-12-15-18-21(23)24-3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h21-22H,5-18H2,1-4H3;20H,4-18H2,1-3H3;3-18H2,1-2H3;3-16H2,1-2H3.
What are the key properties of methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate?
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate has a molecular weight of 1340.10 g/mol, XLogP of 23.53, 65 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate is sourced from PubChem (CID 159123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).