6-O-decyl 1-O-octyl hexanedioate

C24H46O4 — CID 8043

IUPAC6-O-decyl 1-O-octyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyNWSGBTCJMJADLE-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds21

About 6-O-decyl 1-O-octyl hexanedioate

6-O-decyl 1-O-octyl hexanedioate (PubChem CID 8043) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 6-O-decyl 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-decyl 1-O-octyl hexanedioate
PubChem CID8043
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name6-O-decyl 1-O-octyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyNWSGBTCJMJADLE-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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 6-O-decyl 1-O-octyl hexanedioate?
The IUPAC name of 6-O-decyl 1-O-octyl hexanedioate (CID 8043) is 6-O-decyl 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-decyl 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-decyl 1-O-octyl hexanedioate is CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of 6-O-decyl 1-O-octyl hexanedioate?
The InChIKey is NWSGBTCJMJADLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of 6-O-decyl 1-O-octyl hexanedioate?
6-O-decyl 1-O-octyl hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-decyl 1-O-octyl hexanedioate is sourced from PubChem (CID 8043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).