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

C27H52O4 — CID 91706134

IUPAC1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O4/c1-5-9-11-13-15-16-17-18-20-22-24-31-26(29)27(7-3,8-4)25(28)30-23-21-19-14-12-10-6-2/h5-24H2,1-4H3
InChIKeyGRXZESYQCBYWTG-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.16
Rot. Bonds22

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

1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91706134) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91706134
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O4/c1-5-9-11-13-15-16-17-18-20-22-24-31-26(29)27(7-3,8-4)25(28)30-23-21-19-14-12-10-6-2/h5-24H2,1-4H3
InChIKeyGRXZESYQCBYWTG-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.16
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

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-nonyl 2,2-diethylpropanedioate
CID 91707327
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
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-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
CID 91709286
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate (CID 91706134) is 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is GRXZESYQCBYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-5-9-11-13-15-16-17-18-20-22-24-31-26(29)27(7-3,8-4)25(28)30-23-21-19-14-12-10-6-2/h5-24H2,1-4H3.
What are the key properties of 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate?
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.16, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).