methyl 9,10,12,13-tetraacetyloxyoctadecanoate

C27H46O10 — CID 89134966

IUPACmethyl 9,10,12,13-tetraacetyloxyoctadecanoate
SMILESCCCCCC(OC(C)=O)C(CC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H46O10/c1-7-8-12-15-23(34-19(2)28)25(36-21(4)30)18-26(37-22(5)31)24(35-20(3)29)16-13-10-9-11-14-17-27(32)33-6/h23-26H,7-18H2,1-6H3
InChIKeyOAMFGXOGADFYCX-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.59
Rot. Bonds20

About methyl 9,10,12,13-tetraacetyloxyoctadecanoate

methyl 9,10,12,13-tetraacetyloxyoctadecanoate (PubChem CID 89134966) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is methyl 9,10,12,13-tetraacetyloxyoctadecanoate.

Molecular Properties

Compound Namemethyl 9,10,12,13-tetraacetyloxyoctadecanoate
PubChem CID89134966
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Namemethyl 9,10,12,13-tetraacetyloxyoctadecanoate
SMILESCCCCCC(OC(C)=O)C(CC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H46O10/c1-7-8-12-15-23(34-19(2)28)25(36-21(4)30)18-26(37-22(5)31)24(35-20(3)29)16-13-10-9-11-14-17-27(32)33-6/h23-26H,7-18H2,1-6H3
InChIKeyOAMFGXOGADFYCX-UHFFFAOYSA-N
XLogP4.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of methyl 9,10,12,13-tetraacetyloxyoctadecanoate?
The IUPAC name of methyl 9,10,12,13-tetraacetyloxyoctadecanoate (CID 89134966) is methyl 9,10,12,13-tetraacetyloxyoctadecanoate.
What is the SMILES notation for methyl 9,10,12,13-tetraacetyloxyoctadecanoate?
The canonical SMILES for methyl 9,10,12,13-tetraacetyloxyoctadecanoate is CCCCCC(OC(C)=O)C(CC(OC(C)=O)C(CCCCCCCC(=O)OC)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 9,10,12,13-tetraacetyloxyoctadecanoate?
The InChIKey is OAMFGXOGADFYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O10/c1-7-8-12-15-23(34-19(2)28)25(36-21(4)30)18-26(37-22(5)31)24(35-20(3)29)16-13-10-9-11-14-17-27(32)33-6/h23-26H,7-18H2,1-6H3.
What are the key properties of methyl 9,10,12,13-tetraacetyloxyoctadecanoate?
methyl 9,10,12,13-tetraacetyloxyoctadecanoate has a molecular weight of 530.66 g/mol, XLogP of 4.59, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10,12,13-tetraacetyloxyoctadecanoate is sourced from PubChem (CID 89134966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).