(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid

C13H20O2 — CID 163061489

IUPAC(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@@H](C1)[C@H](C(=O)O)CC[C@H]2C
InChIInChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15)/t9-,10+,11-,12-/m1/s1
InChIKeyOTSWLEWDCPYCGE-WRWGMCAJSA-N
MW208.30 g/mol
LogP3.09
Rot. Bonds1

About (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid

(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 163061489) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid
PubChem CID163061489
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@@H](C1)[C@H](C(=O)O)CC[C@H]2C
InChIInChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15)/t9-,10+,11-,12-/m1/s1
InChIKeyOTSWLEWDCPYCGE-WRWGMCAJSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid (CID 163061489) is (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid is C=C1CC[C@@H]2[C@@H](C1)[C@H](C(=O)O)CC[C@H]2C.
What is the InChIKey of (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is OTSWLEWDCPYCGE-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15)/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid?
(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 163061489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).