3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid

C25H32O4 — CID 177152584

IUPAC3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
SMILESCCCc1c(C)c(C)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(C)c1CC
InChIInChI=1S/C25H32O4/c1-9-11-20-15(5)13(3)12-14(4)21(20)25(28)29-23-17(7)16(6)22(24(26)27)18(8)19(23)10-2/h12H,9-11H2,1-8H3,(H,26,27)
InChIKeyRDZUUXFELFZFHF-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.97
Rot. Bonds6

About 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid

3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid (PubChem CID 177152584) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
PubChem CID177152584
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
SMILESCCCc1c(C)c(C)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(C)c1CC
InChIInChI=1S/C25H32O4/c1-9-11-20-15(5)13(3)12-14(4)21(20)25(28)29-23-17(7)16(6)22(24(26)27)18(8)19(23)10-2/h12H,9-11H2,1-8H3,(H,26,27)
InChIKeyRDZUUXFELFZFHF-UHFFFAOYSA-N
XLogP5.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?
The IUPAC name of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid (CID 177152584) is 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?
The canonical SMILES for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid is CCCc1c(C)c(C)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(C)c1CC.
What is the InChIKey of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?
The InChIKey is RDZUUXFELFZFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-9-11-20-15(5)13(3)12-14(4)21(20)25(28)29-23-17(7)16(6)22(24(26)27)18(8)19(23)10-2/h12H,9-11H2,1-8H3,(H,26,27).
What are the key properties of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?
3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid is sourced from PubChem (CID 177152584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).