(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H26O3 — CID 172763809

IUPAC(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(OC(=O)C2CC3C=CC2C3=O)CCC2CCCCC2C1
InChIInChI=1S/C19H26O3/c1-19(9-8-12-4-2-3-5-14(12)11-19)22-18(21)16-10-13-6-7-15(16)17(13)20/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyMAUSVIOXHNMQNQ-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.67
Rot. Bonds2

About (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172763809) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172763809
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(OC(=O)C2CC3C=CC2C3=O)CCC2CCCCC2C1
InChIInChI=1S/C19H26O3/c1-19(9-8-12-4-2-3-5-14(12)11-19)22-18(21)16-10-13-6-7-15(16)17(13)20/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyMAUSVIOXHNMQNQ-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172763809) is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(OC(=O)C2CC3C=CC2C3=O)CCC2CCCCC2C1.
What is the InChIKey of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MAUSVIOXHNMQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-19(9-8-12-4-2-3-5-14(12)11-19)22-18(21)16-10-13-6-7-15(16)17(13)20/h6-7,12-16H,2-5,8-11H2,1H3.
What are the key properties of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172763809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).