6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid

C23H42O6 — CID 20652915

IUPAC6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid
SMILESCCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-8-10-11-12-13-14-15-29-20(27)23(6,16-21(3,4)18(24)25)17-22(5,9-2)19(26)28-7/h8-17H2,1-7H3,(H,24,25)
InChIKeyBLFHPOKISIWLFC-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.38
Rot. Bonds15

About 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid

6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid (PubChem CID 20652915) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid
PubChem CID20652915
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid
SMILESCCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-8-10-11-12-13-14-15-29-20(27)23(6,16-21(3,4)18(24)25)17-22(5,9-2)19(26)28-7/h8-17H2,1-7H3,(H,24,25)
InChIKeyBLFHPOKISIWLFC-UHFFFAOYSA-N
XLogP5.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3069695
2,10-Diethyl-2,10-dimethylundecanedioic acid
CID 3069696
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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid?
The IUPAC name of 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid (CID 20652915) is 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid.
What is the SMILES notation for 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid?
The canonical SMILES for 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid is CCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(CC)C(=O)OC.
What is the InChIKey of 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid?
The InChIKey is BLFHPOKISIWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-8-10-11-12-13-14-15-29-20(27)23(6,16-21(3,4)18(24)25)17-22(5,9-2)19(26)28-7/h8-17H2,1-7H3,(H,24,25).
What are the key properties of 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid?
6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2,2,4,6-tetramethyl-4-octoxycarbonyloctanoic acid is sourced from PubChem (CID 20652915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).