1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate

C27H44O4 — CID 91705938

IUPAC1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1CC
InChIInChI=1S/C27H44O4/c1-5-9-10-11-12-13-14-15-16-19-22-30-25(28)27(7-3,8-4)26(29)31-24-21-18-17-20-23(24)6-2/h17-18,20-21H,5-16,19,22H2,1-4H3
InChIKeyMPADDMYVXHAVCK-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.42
Rot. Bonds17

About 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate

1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate (PubChem CID 91705938) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
PubChem CID91705938
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1CC
InChIInChI=1S/C27H44O4/c1-5-9-10-11-12-13-14-15-16-19-22-30-25(28)27(7-3,8-4)26(29)31-24-21-18-17-20-23(24)6-2/h17-18,20-21H,5-16,19,22H2,1-4H3
InChIKeyMPADDMYVXHAVCK-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.42
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate (CID 91705938) is 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate is CCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1CC.
What is the InChIKey of 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate?
The InChIKey is MPADDMYVXHAVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-9-10-11-12-13-14-15-16-19-22-30-25(28)27(7-3,8-4)26(29)31-24-21-18-17-20-23(24)6-2/h17-18,20-21H,5-16,19,22H2,1-4H3.
What are the key properties of 1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate?
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate has a molecular weight of 432.65 g/mol, XLogP of 7.42, 17 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-(2-ethylphenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).