6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

C12H18O3 — CID 58462959

IUPAC6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESO=CC1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C12H18O3/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h7-11H,1-6H2,(H,14,15)
InChIKeyRUNHYSNCFSVLJA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.10
Rot. Bonds2

About 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 58462959) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID58462959
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESO=CC1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C12H18O3/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h7-11H,1-6H2,(H,14,15)
InChIKeyRUNHYSNCFSVLJA-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Decahydro-2-naphthalenecarboxylic acid
CID 656885
(1,1'-Bi(cyclohexane))-4-carboxylic acid
CID 3062287
Decahydronaphthalene-1-carboxylic acid
CID 14593208
Decahydro-1,4-naphthalenedicarboxylic Acid
CID 18691683
Urocortin III (mouse) trifluoroacetate salt
CID 44593506
2-{Bicyclo[2.2.2]octan-2-yl}acetic acid
CID 20319820
2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
CID 163192504
Decahydro-2-naphthaleneacetic acid
CID 17821114
Decahydro-1,2-naphthalenedicarboxylic acid
CID 19773452
Perhydrophenanthrenecarboxylic
CID 129805833
2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
CID 175190334
2-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
CID 44212911

Frequently Asked Questions

What is the IUPAC name of 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 58462959) is 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is O=CC1CCC2CC(C(=O)O)CCC2C1.
What is the InChIKey of 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is RUNHYSNCFSVLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h7-11H,1-6H2,(H,14,15).
What are the key properties of 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58462959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).