2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid

C18H24N2O4 — CID 167288537

IUPAC2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid
SMILESC=CC(C)(O)CCCn1cc2cc(C(=O)O)c(OC(C)C)cc2n1
InChIInChI=1S/C18H24N2O4/c1-5-18(4,23)7-6-8-20-11-13-9-14(17(21)22)16(24-12(2)3)10-15(13)19-20/h5,9-12,23H,1,6-8H2,2-4H3,(H,21,22)
InChIKeyIEJLVWWOAQZDOF-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.24
Rot. Bonds8

About 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid

2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid (PubChem CID 167288537) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid
PubChem CID167288537
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid
SMILESC=CC(C)(O)CCCn1cc2cc(C(=O)O)c(OC(C)C)cc2n1
InChIInChI=1S/C18H24N2O4/c1-5-18(4,23)7-6-8-20-11-13-9-14(17(21)22)16(24-12(2)3)10-15(13)19-20/h5,9-12,23H,1,6-8H2,2-4H3,(H,21,22)
InChIKeyIEJLVWWOAQZDOF-UHFFFAOYSA-N
XLogP3.24
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid?
The IUPAC name of 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid (CID 167288537) is 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid?
The canonical SMILES for 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid is C=CC(C)(O)CCCn1cc2cc(C(=O)O)c(OC(C)C)cc2n1.
What is the InChIKey of 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid?
The InChIKey is IEJLVWWOAQZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-18(4,23)7-6-8-20-11-13-9-14(17(21)22)16(24-12(2)3)10-15(13)19-20/h5,9-12,23H,1,6-8H2,2-4H3,(H,21,22).
What are the key properties of 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid?
2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylhex-5-enyl)-6-propan-2-yloxyindazole-5-carboxylic acid is sourced from PubChem (CID 167288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).