methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate

C27H54O2 — CID 91595813

IUPACmethyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)C(C)(C)C(C)CC(C)C(C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H54O2/c1-19(21(3)24(7,8)17-23(4,5)6)16-20(2)27(13,14)26(11,12)18-25(9,10)22(28)29-15/h19-21H,16-18H2,1-15H3
InChIKeyKSPJQMCSKNCMFF-UHFFFAOYSA-N
MW410.73 g/mol
LogP8.39
Rot. Bonds10

About methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate

methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate (PubChem CID 91595813) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate.

Molecular Properties

Compound Namemethyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate
PubChem CID91595813
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namemethyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)C(C)(C)C(C)CC(C)C(C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H54O2/c1-19(21(3)24(7,8)17-23(4,5)6)16-20(2)27(13,14)26(11,12)18-25(9,10)22(28)29-15/h19-21H,16-18H2,1-15H3
InChIKeyKSPJQMCSKNCMFF-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate?
The IUPAC name of methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate (CID 91595813) is methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate.
What is the SMILES notation for methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate?
The canonical SMILES for methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate is COC(=O)C(C)(C)CC(C)(C)C(C)(C)C(C)CC(C)C(C)C(C)(C)CC(C)(C)C.
What is the InChIKey of methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate?
The InChIKey is KSPJQMCSKNCMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-19(21(3)24(7,8)17-23(4,5)6)16-20(2)27(13,14)26(11,12)18-25(9,10)22(28)29-15/h19-21H,16-18H2,1-15H3.
What are the key properties of methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate?
methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate has a molecular weight of 410.73 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4,4,5,5,6,8,9,10,10,12,12-tridecamethyltridecanoate is sourced from PubChem (CID 91595813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).