methyl 9,10-diacetyloxyoctadecanoate

C23H42O6 — CID 14345254

IUPACmethyl 9,10-diacetyloxyoctadecanoate
SMILESCCCCCCCCC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H42O6/c1-5-6-7-8-10-13-16-21(28-19(2)24)22(29-20(3)25)17-14-11-9-12-15-18-23(26)27-4/h21-22H,5-18H2,1-4H3
InChIKeyVDPRVWBMIMNCJP-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.50
Rot. Bonds18

About methyl 9,10-diacetyloxyoctadecanoate

methyl 9,10-diacetyloxyoctadecanoate (PubChem CID 14345254) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is methyl 9,10-diacetyloxyoctadecanoate.

Molecular Properties

Compound Namemethyl 9,10-diacetyloxyoctadecanoate
PubChem CID14345254
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namemethyl 9,10-diacetyloxyoctadecanoate
SMILESCCCCCCCCC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C23H42O6/c1-5-6-7-8-10-13-16-21(28-19(2)24)22(29-20(3)25)17-14-11-9-12-15-18-23(26)27-4/h21-22H,5-18H2,1-4H3
InChIKeyVDPRVWBMIMNCJP-UHFFFAOYSA-N
XLogP5.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
CID 166582050
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 6-acetyldodecanoate
CID 101282225
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl 7-acetyldodecanoate
CID 101282226
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 9,10-diacetyloxyoctadecanoate?
The IUPAC name of methyl 9,10-diacetyloxyoctadecanoate (CID 14345254) is methyl 9,10-diacetyloxyoctadecanoate.
What is the SMILES notation for methyl 9,10-diacetyloxyoctadecanoate?
The canonical SMILES for methyl 9,10-diacetyloxyoctadecanoate is CCCCCCCCC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 9,10-diacetyloxyoctadecanoate?
The InChIKey is VDPRVWBMIMNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-5-6-7-8-10-13-16-21(28-19(2)24)22(29-20(3)25)17-14-11-9-12-15-18-23(26)27-4/h21-22H,5-18H2,1-4H3.
What are the key properties of methyl 9,10-diacetyloxyoctadecanoate?
methyl 9,10-diacetyloxyoctadecanoate has a molecular weight of 414.58 g/mol, XLogP of 5.50, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-diacetyloxyoctadecanoate is sourced from PubChem (CID 14345254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).