5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid

C28H44O6 — CID 123411152

IUPAC5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCCC(C/C=C2\CCCC(CCCC(C)(C)C(=O)O)C2=O)C1=O)OC=O
InChIInChI=1S/C28H44O6/c1-27(2,26(32)33)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)34-19-29/h15,19-21,23H,5-14,16-18H2,1-4H3,(H,32,33)/b22-15+
InChIKeyMNGDJBLZQMQTDA-PXLXIMEGSA-N
MW476.65 g/mol
LogP6.06
Rot. Bonds13

About 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid

5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid (PubChem CID 123411152) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid
PubChem CID123411152
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCCC(C/C=C2\CCCC(CCCC(C)(C)C(=O)O)C2=O)C1=O)OC=O
InChIInChI=1S/C28H44O6/c1-27(2,26(32)33)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)34-19-29/h15,19-21,23H,5-14,16-18H2,1-4H3,(H,32,33)/b22-15+
InChIKeyMNGDJBLZQMQTDA-PXLXIMEGSA-N
XLogP6.06
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid (CID 123411152) is 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid is CC(C)(CCCC1CCCC(C/C=C2\CCCC(CCCC(C)(C)C(=O)O)C2=O)C1=O)OC=O.
What is the InChIKey of 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid?
The InChIKey is MNGDJBLZQMQTDA-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H44O6/c1-27(2,26(32)33)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)34-19-29/h15,19-21,23H,5-14,16-18H2,1-4H3,(H,32,33)/b22-15+.
What are the key properties of 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid?
5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid has a molecular weight of 476.65 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-3-[2-[3-(4-formyloxy-4-methylpentyl)-2-oxocyclohexyl]ethylidene]-2-oxocyclohexyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 123411152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).