acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate

About acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate

acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate (PubChem CID 143220872) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name	acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate
PubChem CID	143220872
Molecular Formula	C25H36O3
Molecular Weight	384.56 g/mol
Exact Mass	384.27
IUPAC Name	acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate
SMILES	C#C.CCCCC1C(C2C[C@@H](C)[C@H](C(=O)OC)C2)CCC2=CC(=O)C=C[C@@]21C
InChI	InChI=1S/C23H34O3.C2H2/c1-5-6-7-21-19(16-12-15(2)20(13-16)22(25)26-4)9-8-17-14-18(24)10-11-23(17,21)3;1-2/h10-11,14-16,19-21H,5-9,12-13H2,1-4H3;1-2H/t15-,16?,19?,20-,21?,23+;/m1./s1
InChIKey	BMJULVDDQYTQNE-RVMIMABSSA-N
XLogP	5.36
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate?

The IUPAC name of acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate (CID 143220872) is acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate.

What is the SMILES notation for acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate?

The canonical SMILES for acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate is C#C.CCCCC1C(C2C[C@@H](C)[C@H](C(=O)OC)C2)CCC2=CC(=O)C=C[C@@]21C.

What is the InChIKey of acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate?

The InChIKey is BMJULVDDQYTQNE-RVMIMABSSA-N. The full InChI is InChI=1S/C23H34O3.C2H2/c1-5-6-7-21-19(16-12-15(2)20(13-16)22(25)26-4)9-8-17-14-18(24)10-11-23(17,21)3;1-2/h10-11,14-16,19-21H,5-9,12-13H2,1-4H3;1-2H/t15-,16?,19?,20-,21?,23+;/m1./s1.

What are the key properties of acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate?

acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;trans-methyl (1R,2R)-4-[(8aR)-1-butyl-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 143220872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).