bis(7-methyloctyl) hexanedioate

C24H46O4 — CID 6427097

IUPACbis(7-methyloctyl) hexanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyAYWLCKHHUFBVGJ-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds19

About bis(7-methyloctyl) hexanedioate

bis(7-methyloctyl) hexanedioate (PubChem CID 6427097) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(7-methyloctyl) hexanedioate.

Molecular Properties

Compound Namebis(7-methyloctyl) hexanedioate
PubChem CID6427097
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(7-methyloctyl) hexanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyAYWLCKHHUFBVGJ-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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Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) hexanedioate?
The IUPAC name of bis(7-methyloctyl) hexanedioate (CID 6427097) is bis(7-methyloctyl) hexanedioate.
What is the SMILES notation for bis(7-methyloctyl) hexanedioate?
The canonical SMILES for bis(7-methyloctyl) hexanedioate is CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) hexanedioate?
The InChIKey is AYWLCKHHUFBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of bis(7-methyloctyl) hexanedioate?
bis(7-methyloctyl) hexanedioate 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(7-methyloctyl) hexanedioate is sourced from PubChem (CID 6427097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).