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

C28H54O4 — CID 91709081

IUPAC1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(7-2,8-3)27(30)32-24-22-25(4)5/h25H,6-24H2,1-5H3
InChIKeyIQJJLLXFDNDMQW-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.41
Rot. Bonds22

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

1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate (PubChem CID 91709081) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
PubChem CID91709081
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(7-2,8-3)27(30)32-24-22-25(4)5/h25H,6-24H2,1-5H3
InChIKeyIQJJLLXFDNDMQW-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.41
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-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
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
dioctyl 2,2-diethylpropanedioate
CID 22468237
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
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-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate (CID 91709081) is 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The InChIKey is IQJJLLXFDNDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)28(7-2,8-3)27(30)32-24-22-25(4)5/h25H,6-24H2,1-5H3.
What are the key properties of 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.41, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91709081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).