5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C15H20O2 — CID 23462549

IUPAC5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC=CCCC1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C15H20O2/c1-3-4-6-11-12-7-5-8-14(17)15(12,2)10-9-13(11)16/h3H,1,4-10H2,2H3
InChIKeyAHYYMTQKQGSSHC-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.37
Rot. Bonds3

About 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 23462549) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID23462549
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC=CCCC1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C15H20O2/c1-3-4-6-11-12-7-5-8-14(17)15(12,2)10-9-13(11)16/h3H,1,4-10H2,2H3
InChIKeyAHYYMTQKQGSSHC-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 23462549) is 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C=CCCC1=C2CCCC(=O)C2(C)CCC1=O.
What is the InChIKey of 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is AHYYMTQKQGSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-6-11-12-7-5-8-14(17)15(12,2)10-9-13(11)16/h3H,1,4-10H2,2H3.
What are the key properties of 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 232.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 23462549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).