2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde

C12H14O3 — CID 134970326

IUPAC2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
SMILESCC1(C)C=CC2=C(CCC(C=O)C2=O)O1
InChIInChI=1S/C12H14O3/c1-12(2)6-5-9-10(15-12)4-3-8(7-13)11(9)14/h5-8H,3-4H2,1-2H3
InChIKeyKOWXODGYUCVYFP-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds1

About 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde

2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde (PubChem CID 134970326) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
PubChem CID134970326
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
SMILESCC1(C)C=CC2=C(CCC(C=O)C2=O)O1
InChIInChI=1S/C12H14O3/c1-12(2)6-5-9-10(15-12)4-3-8(7-13)11(9)14/h5-8H,3-4H2,1-2H3
InChIKeyKOWXODGYUCVYFP-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-2,6,7,8-tetrahydro-5H-1-benzopyran-5-one
CID 11622435
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 11666260
2,2-Dimethyl-5-oxo-5,6,7,8-tetrahydro-2h-chromene-6-carboxylic acid ethyl ester
CID 129728757
2-Methyl-2,6,7,8-tetrahydro-chromen-5-one
CID 11557341
2,2,7,7-Tetramethyl-2,6,7,8-tetrahydro-chromen-5-one
CID 12167853
6-Methyl-2,3,5,6-tetrahydrochromen-4-one
CID 123425250
2-(2-Hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
CID 143291133
2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
CID 158531297
7-Methyl-2-propyl-2,6,7,8-tetrahydrochromen-5-one
CID 10954728
7-Propan-2-yl-2-propyl-2,6,7,8-tetrahydrochromen-5-one
CID 11053586

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The IUPAC name of 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde (CID 134970326) is 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde is CC1(C)C=CC2=C(CCC(C=O)C2=O)O1.
What is the InChIKey of 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The InChIKey is KOWXODGYUCVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)6-5-9-10(15-12)4-3-8(7-13)11(9)14/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde is sourced from PubChem (CID 134970326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).