4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate

C28H49O4- — CID 23166443

IUPAC4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC1=C(C)C(C)(OCC)C(C)=CC1C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-26-24(4)28(5,32-7-2)23(3)22-25(26)27(29)30/h22,25H,6-21H2,1-5H3,(H,29,30)/p-1
InChIKeyVSEIHCFHNORJOF-UHFFFAOYSA-M
MW449.70 g/mol
LogP6.88
Rot. Bonds19

About 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate

4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 23166443) has the molecular formula C28H49O4- and a molecular weight of 449.70 g/mol. Its IUPAC name is 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate
PubChem CID23166443
Molecular FormulaC28H49O4-
Molecular Weight449.70 g/mol
Exact Mass449.36
IUPAC Name4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC1=C(C)C(C)(OCC)C(C)=CC1C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-26-24(4)28(5,32-7-2)23(3)22-25(26)27(29)30/h22,25H,6-21H2,1-5H3,(H,29,30)/p-1
InChIKeyVSEIHCFHNORJOF-UHFFFAOYSA-M
XLogP6.88
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
CID 154435022
5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate
CID 102529685
dioctyl 5-methylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 123651688
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
sodium 5-tetradecoxyfuran-2-carboxylate
CID 70609100
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate (CID 23166443) is 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate is CCCCCCCCCCCCCCCCOC1=C(C)C(C)(OCC)C(C)=CC1C(=O)[O-].
What is the InChIKey of 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is VSEIHCFHNORJOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-26-24(4)28(5,32-7-2)23(3)22-25(26)27(29)30/h22,25H,6-21H2,1-5H3,(H,29,30)/p-1.
What are the key properties of 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate?
4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 449.70 g/mol, XLogP of 6.88, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-hexadecoxy-3,4,5-trimethylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 23166443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).