bis(2,2,3-trimethylpentyl) octanedioate

C24H46O4 — CID 163469498

IUPACbis(2,2,3-trimethylpentyl) octanedioate
SMILESCCC(C)C(C)(C)COC(=O)CCCCCCC(=O)OCC(C)(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-9-19(3)23(5,6)17-27-21(25)15-13-11-12-14-16-22(26)28-18-24(7,8)20(4)10-2/h19-20H,9-18H2,1-8H3
InChIKeyBVJVHLXLQBFDGR-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.56
Rot. Bonds15

About bis(2,2,3-trimethylpentyl) octanedioate

bis(2,2,3-trimethylpentyl) octanedioate (PubChem CID 163469498) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(2,2,3-trimethylpentyl) octanedioate.

Molecular Properties

Compound Namebis(2,2,3-trimethylpentyl) octanedioate
PubChem CID163469498
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2,2,3-trimethylpentyl) octanedioate
SMILESCCC(C)C(C)(C)COC(=O)CCCCCCC(=O)OCC(C)(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-9-19(3)23(5,6)17-27-21(25)15-13-11-12-14-16-22(26)28-18-24(7,8)20(4)10-2/h19-20H,9-18H2,1-8H3
InChIKeyBVJVHLXLQBFDGR-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.56
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

[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
2,2,4-trimethylpentyl dodecanoate
CID 3018230
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3-trimethylpentyl) octanedioate?
The IUPAC name of bis(2,2,3-trimethylpentyl) octanedioate (CID 163469498) is bis(2,2,3-trimethylpentyl) octanedioate.
What is the SMILES notation for bis(2,2,3-trimethylpentyl) octanedioate?
The canonical SMILES for bis(2,2,3-trimethylpentyl) octanedioate is CCC(C)C(C)(C)COC(=O)CCCCCCC(=O)OCC(C)(C)C(C)CC.
What is the InChIKey of bis(2,2,3-trimethylpentyl) octanedioate?
The InChIKey is BVJVHLXLQBFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-9-19(3)23(5,6)17-27-21(25)15-13-11-12-14-16-22(26)28-18-24(7,8)20(4)10-2/h19-20H,9-18H2,1-8H3.
What are the key properties of bis(2,2,3-trimethylpentyl) octanedioate?
bis(2,2,3-trimethylpentyl) octanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3-trimethylpentyl) octanedioate is sourced from PubChem (CID 163469498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).