4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione

C15H18O3 — CID 101410531

IUPAC4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione
SMILESC=CCc1c(C)c2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C15H18O3/c1-5-6-10-9(2)13-11(16)7-15(3,4)8-12(13)18-14(10)17/h5H,1,6-8H2,2-4H3
InChIKeyIAOWBXJUDBDJRA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.83
Rot. Bonds2

About 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione

4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione (PubChem CID 101410531) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione.

Molecular Properties

Compound Name4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione
PubChem CID101410531
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione
SMILESC=CCc1c(C)c2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C15H18O3/c1-5-6-10-9(2)13-11(16)7-15(3,4)8-12(13)18-14(10)17/h5H,1,6-8H2,2-4H3
InChIKeyIAOWBXJUDBDJRA-UHFFFAOYSA-N
XLogP2.83
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10059741
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
CID 16104919
4,7,7-trimethyl-7,8-dihydro-2H-chromene-2,5(6H)-dione
CID 2728740
3,8a-dimethyl-5-methylidene-4a,6-dihydro-4H-benzo[f][1]benzofuran-2-one
CID 78384773
(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
CID 162801011
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
7,8-Dihydro-4-methyl-2h-1-benzopyran-2,5(6h)-dione
CID 12333358
7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydrocoumarin
CID 13516378
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
[(5aS)-3,5a,9-trimethyl-2-oxo-4,5-dihydrobenzo[g][1]benzofuran-8-yl] acetate
CID 145918558
2,2,6,6,8,8-Hexamethylchromene-5,7-dione
CID 85714133
3,4a-Dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 12025369

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione?
The IUPAC name of 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione (CID 101410531) is 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione.
What is the SMILES notation for 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione?
The canonical SMILES for 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione is C=CCc1c(C)c2c(oc1=O)CC(C)(C)CC2=O.
What is the InChIKey of 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione?
The InChIKey is IAOWBXJUDBDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-6-10-9(2)13-11(16)7-15(3,4)8-12(13)18-14(10)17/h5H,1,6-8H2,2-4H3.
What are the key properties of 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione?
4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-prop-2-enyl-6,8-dihydrochromene-2,5-dione is sourced from PubChem (CID 101410531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).