6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid

C15H22O3 — CID 14165719

IUPAC6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESCC1=C(C=O)C2C(C(C)C)CCC1(C)C2C(=O)O
InChIInChI=1S/C15H22O3/c1-8(2)10-5-6-15(4)9(3)11(7-16)12(10)13(15)14(17)18/h7-8,10,12-13H,5-6H2,1-4H3,(H,17,18)
InChIKeyHXNYRJOYXPCWDK-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds3

About 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid

6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid (PubChem CID 14165719) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid
PubChem CID14165719
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESCC1=C(C=O)C2C(C(C)C)CCC1(C)C2C(=O)O
InChIInChI=1S/C15H22O3/c1-8(2)10-5-6-15(4)9(3)11(7-16)12(10)13(15)14(17)18/h7-8,10,12-13H,5-6H2,1-4H3,(H,17,18)
InChIKeyHXNYRJOYXPCWDK-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The IUPAC name of 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid (CID 14165719) is 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid.
What is the SMILES notation for 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The canonical SMILES for 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid is CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C(=O)O.
What is the InChIKey of 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The InChIKey is HXNYRJOYXPCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)10-5-6-15(4)9(3)11(7-16)12(10)13(15)14(17)18/h7-8,10,12-13H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid is sourced from PubChem (CID 14165719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).