bis(2-methylnonyl) butanedioate

C24H46O4 — CID 87342717

IUPACbis(2-methylnonyl) butanedioate
SMILESCCCCCCCC(C)COC(=O)CCC(=O)OCC(C)CCCCCCC
InChIInChI=1S/C24H46O4/c1-5-7-9-11-13-15-21(3)19-27-23(25)17-18-24(26)28-20-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyJUFJFZZTOYUUKX-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds19

About bis(2-methylnonyl) butanedioate

bis(2-methylnonyl) butanedioate (PubChem CID 87342717) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(2-methylnonyl) butanedioate.

Molecular Properties

Compound Namebis(2-methylnonyl) butanedioate
PubChem CID87342717
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2-methylnonyl) butanedioate
SMILESCCCCCCCC(C)COC(=O)CCC(=O)OCC(C)CCCCCCC
InChIInChI=1S/C24H46O4/c1-5-7-9-11-13-15-21(3)19-27-23(25)17-18-24(26)28-20-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyJUFJFZZTOYUUKX-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
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

2-methylundecyl undecanoate
CID 71429255
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylpentyl) heptanedioate
CID 91718408
2,7-dimethyloctyl butanoate
CID 3024201
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
2,4-dimethylheptyl dodecanoate
CID 177339662
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
bis(3-methyltetradecyl) hexanedioate
CID 177339640
nonyl 4-methyldodecanoate
CID 135391572
2-methylhexyl propanoate
CID 14933483
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820

Frequently Asked Questions

What is the IUPAC name of bis(2-methylnonyl) butanedioate?
The IUPAC name of bis(2-methylnonyl) butanedioate (CID 87342717) is bis(2-methylnonyl) butanedioate.
What is the SMILES notation for bis(2-methylnonyl) butanedioate?
The canonical SMILES for bis(2-methylnonyl) butanedioate is CCCCCCCC(C)COC(=O)CCC(=O)OCC(C)CCCCCCC.
What is the InChIKey of bis(2-methylnonyl) butanedioate?
The InChIKey is JUFJFZZTOYUUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-9-11-13-15-21(3)19-27-23(25)17-18-24(26)28-20-22(4)16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of bis(2-methylnonyl) butanedioate?
bis(2-methylnonyl) butanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.85, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylnonyl) butanedioate is sourced from PubChem (CID 87342717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).