2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid

C22H26O5 — CID 141390410

IUPAC2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
SMILESCCOC(=O)Oc1cc(C(C)C)cc(C(C)C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C22H26O5/c1-6-26-22(25)27-19-12-15(13(2)3)11-18(14(4)5)20(19)16-9-7-8-10-17(16)21(23)24/h7-14H,6H2,1-5H3,(H,23,24)
InChIKeyYKBJTZSEIHPMBV-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.83
Rot. Bonds6

About 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid

2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid (PubChem CID 141390410) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
PubChem CID141390410
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
SMILESCCOC(=O)Oc1cc(C(C)C)cc(C(C)C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C22H26O5/c1-6-26-22(25)27-19-12-15(13(2)3)11-18(14(4)5)20(19)16-9-7-8-10-17(16)21(23)24/h7-14H,6H2,1-5H3,(H,23,24)
InChIKeyYKBJTZSEIHPMBV-UHFFFAOYSA-N
XLogP5.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The IUPAC name of 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid (CID 141390410) is 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid is CCOC(=O)Oc1cc(C(C)C)cc(C(C)C)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
The InChIKey is YKBJTZSEIHPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-6-26-22(25)27-19-12-15(13(2)3)11-18(14(4)5)20(19)16-9-7-8-10-17(16)21(23)24/h7-14H,6H2,1-5H3,(H,23,24).
What are the key properties of 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid?
2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 141390410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).