bis(4-methyloctyl) butanedioate

C22H42O4 — CID 177339681

IUPACbis(4-methyloctyl) butanedioate
SMILESCCCCC(C)CCCOC(=O)CCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C22H42O4/c1-5-7-11-19(3)13-9-17-25-21(23)15-16-22(24)26-18-10-14-20(4)12-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNNAIGMBVBLTQJL-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.07
Rot. Bonds17

About bis(4-methyloctyl) butanedioate

bis(4-methyloctyl) butanedioate (PubChem CID 177339681) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(4-methyloctyl) butanedioate.

Molecular Properties

Compound Namebis(4-methyloctyl) butanedioate
PubChem CID177339681
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(4-methyloctyl) butanedioate
SMILESCCCCC(C)CCCOC(=O)CCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C22H42O4/c1-5-7-11-19(3)13-9-17-25-21(23)15-16-22(24)26-18-10-14-20(4)12-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNNAIGMBVBLTQJL-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.07
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

4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
nonyl 4-methyldodecanoate
CID 135391572
3-methylheptyl octadecanoate
CID 174610316
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685

Frequently Asked Questions

What is the IUPAC name of bis(4-methyloctyl) butanedioate?
The IUPAC name of bis(4-methyloctyl) butanedioate (CID 177339681) is bis(4-methyloctyl) butanedioate.
What is the SMILES notation for bis(4-methyloctyl) butanedioate?
The canonical SMILES for bis(4-methyloctyl) butanedioate is CCCCC(C)CCCOC(=O)CCC(=O)OCCCC(C)CCCC.
What is the InChIKey of bis(4-methyloctyl) butanedioate?
The InChIKey is NNAIGMBVBLTQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-7-11-19(3)13-9-17-25-21(23)15-16-22(24)26-18-10-14-20(4)12-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of bis(4-methyloctyl) butanedioate?
bis(4-methyloctyl) butanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyloctyl) butanedioate is sourced from PubChem (CID 177339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).