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

C26H38O4 — CID 23286172

IUPAC2-(cyclopentylmethoxymethyl)-9-formyl-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(COCC2CCCC2)C13C(=O)O
InChIInChI=1S/C26H38O4/c1-16(2)22-10-19-11-24(14-27)21-9-8-17(3)20(21)12-25(19,26(22,24)23(28)29)15-30-13-18-6-4-5-7-18/h10,14,16-21H,4-9,11-13,15H2,1-3H3,(H,28,29)
InChIKeyJPNUMULAHQSUOC-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.12
Rot. Bonds7

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

2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 23286172) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID23286172
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name2-(cyclopentylmethoxymethyl)-9-formyl-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(COCC2CCCC2)C13C(=O)O
InChIInChI=1S/C26H38O4/c1-16(2)22-10-19-11-24(14-27)21-9-8-17(3)20(21)12-25(19,26(22,24)23(28)29)15-30-13-18-6-4-5-7-18/h10,14,16-21H,4-9,11-13,15H2,1-3H3,(H,28,29)
InChIKeyJPNUMULAHQSUOC-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
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 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 23286172) is 2-(cyclopentylmethoxymethyl)-9-formyl-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 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 2-(cyclopentylmethoxymethyl)-9-formyl-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(COCC2CCCC2)C13C(=O)O.
What is the InChIKey of 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is JPNUMULAHQSUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-16(2)22-10-19-11-24(14-27)21-9-8-17(3)20(21)12-25(19,26(22,24)23(28)29)15-30-13-18-6-4-5-7-18/h10,14,16-21H,4-9,11-13,15H2,1-3H3,(H,28,29).
What are the key properties of 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 23286172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).