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'}

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

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Launch Full Analysis

Related Compounds

N-[[(1R,4R,5S,8S)-6-(hydroxyiminomethyl)-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]methylidene]hydroxylamine
CID 90478670
2-(1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]decanyl)propanoic acid
CID 129018732
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
1-[(1R,2S,6R)-2-hydroxy-2-methyl-6-propan-2-ylcyclohexyl]-2-methylpropan-1-one
CID 135081225
(1S,2S,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 7054177
cis-(1R,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 89365384
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
CID 12832902
8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 78385497
(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
CID 163002742

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).