didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

C39H74O5 — CID 169321325

IUPACdidecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C39H74O5/c1-7-9-11-13-15-17-19-27-33-43-36(41)38(3,4)31-25-21-23-29-35(40)30-24-22-26-32-39(5,6)37(42)44-34-28-20-18-16-14-12-10-8-2/h7-34H2,1-6H3
InChIKeyUQGNLNRYXMSXCN-UHFFFAOYSA-N
MW623.02 g/mol
LogP11.88
Rot. Bonds32

About didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate (PubChem CID 169321325) has the molecular formula C39H74O5 and a molecular weight of 623.02 g/mol. Its IUPAC name is didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate.

Molecular Properties

Compound Namedidecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
PubChem CID169321325
Molecular FormulaC39H74O5
Molecular Weight623.02 g/mol
Exact Mass622.55
IUPAC Namedidecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C39H74O5/c1-7-9-11-13-15-17-19-27-33-43-36(41)38(3,4)31-25-21-23-29-35(40)30-24-22-26-32-39(5,6)37(42)44-34-28-20-18-16-14-12-10-8-2/h7-34H2,1-6H3
InChIKeyUQGNLNRYXMSXCN-UHFFFAOYSA-N
XLogP11.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321422
heptyl 2,2-dimethylpentanoate
CID 138486216
propyl 2,2-dimethylhexadecanoate
CID 57107993
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
CID 146278354
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362

Frequently Asked Questions

What is the IUPAC name of didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The IUPAC name of didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate (CID 169321325) is didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate.
What is the SMILES notation for didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The canonical SMILES for didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate is CCCCCCCCCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The InChIKey is UQGNLNRYXMSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O5/c1-7-9-11-13-15-17-19-27-33-43-36(41)38(3,4)31-25-21-23-29-35(40)30-24-22-26-32-39(5,6)37(42)44-34-28-20-18-16-14-12-10-8-2/h7-34H2,1-6H3.
What are the key properties of didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate has a molecular weight of 623.02 g/mol, XLogP of 11.88, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate is sourced from PubChem (CID 169321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).