ethane;naphthalene-1,4-dione

C14H18O2 — CID 54088717

IUPACethane;naphthalene-1,4-dione
SMILESCC.CC.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-6H;2*1-2H3
InChIKeyMSIPOTJFKWQBSS-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.67
Rot. Bonds

About ethane;naphthalene-1,4-dione

ethane;naphthalene-1,4-dione (PubChem CID 54088717) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethane;naphthalene-1,4-dione.

Molecular Properties

Compound Nameethane;naphthalene-1,4-dione
PubChem CID54088717
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethane;naphthalene-1,4-dione
SMILESCC.CC.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C10H6O2.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-6H;2*1-2H3
InChIKeyMSIPOTJFKWQBSS-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;naphthalene-1,4-dione?
The IUPAC name of ethane;naphthalene-1,4-dione (CID 54088717) is ethane;naphthalene-1,4-dione.
What is the SMILES notation for ethane;naphthalene-1,4-dione?
The canonical SMILES for ethane;naphthalene-1,4-dione is CC.CC.O=C1C=CC(=O)c2ccccc21.
What is the InChIKey of ethane;naphthalene-1,4-dione?
The InChIKey is MSIPOTJFKWQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-6H;2*1-2H3.
What are the key properties of ethane;naphthalene-1,4-dione?
ethane;naphthalene-1,4-dione has a molecular weight of 218.30 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;naphthalene-1,4-dione is sourced from PubChem (CID 54088717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).