10-O-(2-methylbutyl) 1-O-tridecyl decanedioate

C28H54O4 — CID 91729215

IUPAC10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-15-18-21-24-31-27(29)22-19-16-13-14-17-20-23-28(30)32-25-26(3)5-2/h26H,4-25H2,1-3H3
InChIKeyWCNFMPVWROLLNB-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds24

About 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate

10-O-(2-methylbutyl) 1-O-tridecyl decanedioate (PubChem CID 91729215) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate.

Molecular Properties

Compound Name10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
PubChem CID91729215
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-15-18-21-24-31-27(29)22-19-16-13-14-17-20-23-28(30)32-25-26(3)5-2/h26H,4-25H2,1-3H3
InChIKeyWCNFMPVWROLLNB-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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

1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate?
The IUPAC name of 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate (CID 91729215) is 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate.
What is the SMILES notation for 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate?
The canonical SMILES for 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate is CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)CC.
What is the InChIKey of 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate?
The InChIKey is WCNFMPVWROLLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-15-18-21-24-31-27(29)22-19-16-13-14-17-20-23-28(30)32-25-26(3)5-2/h26H,4-25H2,1-3H3.
What are the key properties of 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate?
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-methylbutyl) 1-O-tridecyl decanedioate is sourced from PubChem (CID 91729215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).