(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

C12H18O — CID 11629689

IUPAC(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C12H18O/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h6-12H,2-5H2,1H3/t9-,10+,11-,12-/m0/s1
InChIKeyNJWBSBXNPXUFOL-USZNOCQGSA-N
MW178.28 g/mol
LogP2.81
Rot. Bonds1

About (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (PubChem CID 11629689) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
PubChem CID11629689
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C12H18O/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h6-12H,2-5H2,1H3/t9-,10+,11-,12-/m0/s1
InChIKeyNJWBSBXNPXUFOL-USZNOCQGSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (CID 11629689) is (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C=O.
What is the InChIKey of (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The InChIKey is NJWBSBXNPXUFOL-USZNOCQGSA-N. The full InChI is InChI=1S/C12H18O/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h6-12H,2-5H2,1H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde has a molecular weight of 178.28 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 11629689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).