4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione

C12H18O2 — CID 121007719

IUPAC4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
SMILESCC1CCCC2C(=O)CC(=O)CC12C
InChIInChI=1S/C12H18O2/c1-8-4-3-5-10-11(14)6-9(13)7-12(8,10)2/h8,10H,3-7H2,1-2H3
InChIKeyWQTUVBDPKBCASY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds

About 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione

4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione (PubChem CID 121007719) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione.

Molecular Properties

Compound Name4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
PubChem CID121007719
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
SMILESCC1CCCC2C(=O)CC(=O)CC12C
InChIInChI=1S/C12H18O2/c1-8-4-3-5-10-11(14)6-9(13)7-12(8,10)2/h8,10H,3-7H2,1-2H3
InChIKeyWQTUVBDPKBCASY-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione?
The IUPAC name of 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione (CID 121007719) is 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione.
What is the SMILES notation for 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione?
The canonical SMILES for 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione is CC1CCCC2C(=O)CC(=O)CC12C.
What is the InChIKey of 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione?
The InChIKey is WQTUVBDPKBCASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-4-3-5-10-11(14)6-9(13)7-12(8,10)2/h8,10H,3-7H2,1-2H3.
What are the key properties of 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione?
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione is sourced from PubChem (CID 121007719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).