2,2-diethyl-4H-naphthalene-1,3-dione

C14H16O2 — CID 173029100

IUPAC2,2-diethyl-4H-naphthalene-1,3-dione
SMILESCCC1(CC)C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O2/c1-3-14(4-2)12(15)9-10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKeyVADKDSSHSWHJMO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.80
Rot. Bonds2

About 2,2-diethyl-4H-naphthalene-1,3-dione

2,2-diethyl-4H-naphthalene-1,3-dione (PubChem CID 173029100) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,2-diethyl-4H-naphthalene-1,3-dione.

Molecular Properties

Compound Name2,2-diethyl-4H-naphthalene-1,3-dione
PubChem CID173029100
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2,2-diethyl-4H-naphthalene-1,3-dione
SMILESCCC1(CC)C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O2/c1-3-14(4-2)12(15)9-10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKeyVADKDSSHSWHJMO-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.80
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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Related Compounds

(2S)-2-ethyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10774110
2-ethyl-2-(3H-inden-1-yl)-3H-inden-1-one
CID 44614047
3'-phenylspiro[4H-naphthalene-2,2'-cyclobutane]-1,1',3-trione
CID 101184968
ethanamine;9H-fluorene
CID 158316259
2,2-diethoxy-3H-inden-1-one
CID 11557601
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
bis(9H-fluorene);pentane
CID 159146463
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
9H-fluorene;propanoic acid
CID 67831567
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
1-ethyl-2-oxo-3H-indene-1-carboxylic acid
CID 18448916
ethane;3-ethyl-3-propan-2-yl-1H-inden-2-one
CID 177033709

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4H-naphthalene-1,3-dione?
The IUPAC name of 2,2-diethyl-4H-naphthalene-1,3-dione (CID 173029100) is 2,2-diethyl-4H-naphthalene-1,3-dione.
What is the SMILES notation for 2,2-diethyl-4H-naphthalene-1,3-dione?
The canonical SMILES for 2,2-diethyl-4H-naphthalene-1,3-dione is CCC1(CC)C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2,2-diethyl-4H-naphthalene-1,3-dione?
The InChIKey is VADKDSSHSWHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-14(4-2)12(15)9-10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2,2-diethyl-4H-naphthalene-1,3-dione?
2,2-diethyl-4H-naphthalene-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4H-naphthalene-1,3-dione is sourced from PubChem (CID 173029100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).