2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione

C16H18O3 — CID 70301232

IUPAC2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
SMILESCCC1(C)CCC2=C(O1)C1=CC=CCC1C(=O)C2=O
InChIInChI=1S/C16H18O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-5,7,10H,3,6,8-9H2,1-2H3
InChIKeyOJHXWPJPLOJOGH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.87
Rot. Bonds1

About 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione

2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione (PubChem CID 70301232) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
PubChem CID70301232
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
SMILESCCC1(C)CCC2=C(O1)C1=CC=CCC1C(=O)C2=O
InChIInChI=1S/C16H18O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-5,7,10H,3,6,8-9H2,1-2H3
InChIKeyOJHXWPJPLOJOGH-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576368
(2R,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576369
(2R,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576374
(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576375
(7R,8aR,9S,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
CID 162663422
(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
CID 162667232
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
(11aR)-11a-methyl-3a,3b,4,5,8,9-hexahydro-3H-naphtho[2,1-e][1]benzofuran-2,7-dione
CID 44352467
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
2,2,7,8-Tetramethyl-5,6-ortho-quinonechroman
CID 192898
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
2,7,8-Trimethyl-2(4,8,12-trimethyltridecyl)5,6-chromandione
CID 10950059

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione (CID 70301232) is 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione is CCC1(C)CCC2=C(O1)C1=CC=CCC1C(=O)C2=O.
What is the InChIKey of 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione?
The InChIKey is OJHXWPJPLOJOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-5,7,10H,3,6,8-9H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione?
2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione has a molecular weight of 258.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 70301232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).