9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C20H28O4 — CID 22560926

IUPAC9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO)C13C(=O)O
InChIInChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)
InChIKeyQIMCUSGGYZHVEF-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.90
Rot. Bonds4

About 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 22560926) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID22560926
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO)C13C(=O)O
InChIInChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)
InChIKeyQIMCUSGGYZHVEF-UHFFFAOYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 22560926) is 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO)C13C(=O)O.
What is the InChIKey of 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is QIMCUSGGYZHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24).
What are the key properties of 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 22560926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).