2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid

C33H56O4 — CID 18955838

IUPAC2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid
SMILESCCCCCCCCCC(=O)Oc1c(C(=O)O)cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H56O4/c1-12-13-14-15-16-17-18-19-27(34)37-28-25(29(35)36)20-24(32(8,9)22-30(2,3)4)21-26(28)33(10,11)23-31(5,6)7/h20-21H,12-19,22-23H2,1-11H3,(H,35,36)
InChIKeyVFKLCRWKRLREHG-UHFFFAOYSA-N
MW516.81 g/mol
LogP9.86
Rot. Bonds14

About 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid

2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid (PubChem CID 18955838) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid
PubChem CID18955838
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid
SMILESCCCCCCCCCC(=O)Oc1c(C(=O)O)cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H56O4/c1-12-13-14-15-16-17-18-19-27(34)37-28-25(29(35)36)20-24(32(8,9)22-30(2,3)4)21-26(28)33(10,11)23-31(5,6)7/h20-21H,12-19,22-23H2,1-11H3,(H,35,36)
InChIKeyVFKLCRWKRLREHG-UHFFFAOYSA-N
XLogP9.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid?
The IUPAC name of 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid (CID 18955838) is 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid.
What is the SMILES notation for 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid?
The canonical SMILES for 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid is CCCCCCCCCC(=O)Oc1c(C(=O)O)cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid?
The InChIKey is VFKLCRWKRLREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c1-12-13-14-15-16-17-18-19-27(34)37-28-25(29(35)36)20-24(32(8,9)22-30(2,3)4)21-26(28)33(10,11)23-31(5,6)7/h20-21H,12-19,22-23H2,1-11H3,(H,35,36).
What are the key properties of 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid?
2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid has a molecular weight of 516.81 g/mol, XLogP of 9.86, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid is sourced from PubChem (CID 18955838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).