4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate

C23H44O4 — CID 170657215

IUPAC4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
SMILESCCCCCCCCCCOC(=O)C[C@@H](C)C(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-4-6-8-10-12-13-15-16-18-26-22(24)20-21(3)23(25)27-19-17-14-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyFRMDUCFAYXFHPF-OAQYLSRUSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds19

About 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate

4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate (PubChem CID 170657215) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
PubChem CID170657215
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
SMILESCCCCCCCCCCOC(=O)C[C@@H](C)C(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-4-6-8-10-12-13-15-16-18-26-22(24)20-21(3)23(25)27-19-17-14-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyFRMDUCFAYXFHPF-OAQYLSRUSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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

bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
nonyl 3-methylbutanoate
CID 5463914
dodecyl 2-methylhexanoate
CID 20682052
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
decyl 2-methylhexanoate
CID 86220664
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949

Frequently Asked Questions

What is the IUPAC name of 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate (CID 170657215) is 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate is CCCCCCCCCCOC(=O)C[C@@H](C)C(=O)OCCCCCCCC.
What is the InChIKey of 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate?
The InChIKey is FRMDUCFAYXFHPF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-6-8-10-12-13-15-16-18-26-22(24)20-21(3)23(25)27-19-17-14-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1.
What are the key properties of 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate?
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate is sourced from PubChem (CID 170657215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).