2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid

C15H18O4 — CID 162941270

IUPAC2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid
SMILESCC1=C(C(=O)C(=O)O)C(C=O)=C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H18O4/c1-8-11-6-15(2,3)5-9(11)4-10(7-16)12(8)13(17)14(18)19/h4,7,9,11H,5-6H2,1-3H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyFUUQWZJSFLVSPA-ONGXEEELSA-N
MW262.30 g/mol
LogP2.15
Rot. Bonds3

About 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid

2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid (PubChem CID 162941270) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid
PubChem CID162941270
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid
SMILESCC1=C(C(=O)C(=O)O)C(C=O)=C[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H18O4/c1-8-11-6-15(2,3)5-9(11)4-10(7-16)12(8)13(17)14(18)19/h4,7,9,11H,5-6H2,1-3H3,(H,18,19)/t9-,11-/m0/s1
InChIKeyFUUQWZJSFLVSPA-ONGXEEELSA-N
XLogP2.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid (CID 162941270) is 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid is CC1=C(C(=O)C(=O)O)C(C=O)=C[C@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid?
The InChIKey is FUUQWZJSFLVSPA-ONGXEEELSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-11-6-15(2,3)5-9(11)4-10(7-16)12(8)13(17)14(18)19/h4,7,9,11H,5-6H2,1-3H3,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid?
2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid has a molecular weight of 262.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 162941270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).