dioctyl 2,2,3,3-tetramethylbutanedioate

C24H46O4 — CID 169094094

IUPACdioctyl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C24H46O4/c1-7-9-11-13-15-17-19-27-21(25)23(3,4)24(5,6)22(26)28-20-18-16-14-12-10-8-2/h7-20H2,1-6H3
InChIKeyAOSVQQRTIXCAMX-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds17

About dioctyl 2,2,3,3-tetramethylbutanedioate

dioctyl 2,2,3,3-tetramethylbutanedioate (PubChem CID 169094094) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is dioctyl 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

Compound Namedioctyl 2,2,3,3-tetramethylbutanedioate
PubChem CID169094094
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namedioctyl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C24H46O4/c1-7-9-11-13-15-17-19-27-21(25)23(3,4)24(5,6)22(26)28-20-18-16-14-12-10-8-2/h7-20H2,1-6H3
InChIKeyAOSVQQRTIXCAMX-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
hexyl 3,3,3-trichloro-2,2-dimethylpropanoate
CID 15001330
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
octadecyl 2-bromo-2-methylpropanoate
CID 71310893

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,2,3,3-tetramethylbutanedioate?
The IUPAC name of dioctyl 2,2,3,3-tetramethylbutanedioate (CID 169094094) is dioctyl 2,2,3,3-tetramethylbutanedioate.
What is the SMILES notation for dioctyl 2,2,3,3-tetramethylbutanedioate?
The canonical SMILES for dioctyl 2,2,3,3-tetramethylbutanedioate is CCCCCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,2,3,3-tetramethylbutanedioate?
The InChIKey is AOSVQQRTIXCAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-7-9-11-13-15-17-19-27-21(25)23(3,4)24(5,6)22(26)28-20-18-16-14-12-10-8-2/h7-20H2,1-6H3.
What are the key properties of dioctyl 2,2,3,3-tetramethylbutanedioate?
dioctyl 2,2,3,3-tetramethylbutanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 169094094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).