bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate

C39H66O5 — CID 169321422

IUPACbis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCCCCCC#CCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCC#CCCCCCC
InChIInChI=1S/C39H66O5/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/h7-16,21-34H2,1-6H3
InChIKeyRLRHCWQTCLPADR-UHFFFAOYSA-N
MW614.95 g/mol
LogP10.32
Rot. Bonds26

About bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate

bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate (PubChem CID 169321422) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate.

Molecular Properties

Compound Namebis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
PubChem CID169321422
Molecular FormulaC39H66O5
Molecular Weight614.95 g/mol
Exact Mass614.49
IUPAC Namebis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
SMILESCCCCCCC#CCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCC#CCCCCCC
InChIInChI=1S/C39H66O5/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/h7-16,21-34H2,1-6H3
InChIKeyRLRHCWQTCLPADR-UHFFFAOYSA-N
XLogP10.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
propyl 2,2-dimethylhexadecanoate
CID 57107993
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482
non-3-ynyl 8-bromooctanoate
CID 164551867
2-dec-3-ynoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 162509447
heptyl 2,2-dimethylpentanoate
CID 138486216
3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
CID 146278354
2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
CID 170351919
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
CID 176756076
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143

Frequently Asked Questions

What is the IUPAC name of bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The IUPAC name of bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate (CID 169321422) is bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate.
What is the SMILES notation for bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The canonical SMILES for bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate is CCCCCCC#CCCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCCC#CCCCCCC.
What is the InChIKey of bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
The InChIKey is RLRHCWQTCLPADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O5/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/h7-16,21-34H2,1-6H3.
What are the key properties of bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate?
bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate has a molecular weight of 614.95 g/mol, XLogP of 10.32, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate is sourced from PubChem (CID 169321422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).