1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate

C30H58O4 — CID 91709082

IUPAC1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C30H58O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33-28(31)30(7-2,8-3)29(32)34-26-24-27(4)5/h27H,6-26H2,1-5H3
InChIKeyZDIYPLQESPWGRY-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.19
Rot. Bonds24

About 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate

1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate (PubChem CID 91709082) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
PubChem CID91709082
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C30H58O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33-28(31)30(7-2,8-3)29(32)34-26-24-27(4)5/h27H,6-26H2,1-5H3
InChIKeyZDIYPLQESPWGRY-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.19
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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Related Compounds

1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
CID 91709569
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate (CID 91709082) is 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The InChIKey is ZDIYPLQESPWGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33-28(31)30(7-2,8-3)29(32)34-26-24-27(4)5/h27H,6-26H2,1-5H3.
What are the key properties of 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate?
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.19, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).