1-O-decyl 3-O-octyl 2,2-diethylpropanedioate

C25H48O4 — CID 91707351

IUPAC1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C25H48O4/c1-5-9-11-13-15-16-18-20-22-29-24(27)25(7-3,8-4)23(26)28-21-19-17-14-12-10-6-2/h5-22H2,1-4H3
InChIKeyWCJHTKGVVNXBJW-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds20

About 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate

1-O-decyl 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91707351) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91707351
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C25H48O4/c1-5-9-11-13-15-16-18-20-22-29-24(27)25(7-3,8-4)23(26)28-21-19-17-14-12-10-6-2/h5-22H2,1-4H3
InChIKeyWCJHTKGVVNXBJW-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate (CID 91707351) is 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is WCJHTKGVVNXBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-9-11-13-15-16-18-20-22-29-24(27)25(7-3,8-4)23(26)28-21-19-17-14-12-10-6-2/h5-22H2,1-4H3.
What are the key properties of 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate?
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91707351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).