2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde

C17H22O3 — CID 11666260

IUPAC2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
SMILESCC(C)=CCCC1(C)C=CC2=C(CCC(C=O)C2=O)O1
InChIInChI=1S/C17H22O3/c1-12(2)5-4-9-17(3)10-8-14-15(20-17)7-6-13(11-18)16(14)19/h5,8,10-11,13H,4,6-7,9H2,1-3H3
InChIKeyQBLSHSQSIOUXKY-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.51
Rot. Bonds4

About 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde

2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde (PubChem CID 11666260) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
PubChem CID11666260
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
SMILESCC(C)=CCCC1(C)C=CC2=C(CCC(C=O)C2=O)O1
InChIInChI=1S/C17H22O3/c1-12(2)5-4-9-17(3)10-8-14-15(20-17)7-6-13(11-18)16(14)19/h5,8,10-11,13H,4,6-7,9H2,1-3H3
InChIKeyQBLSHSQSIOUXKY-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
2-Octyl-2,6,7,8-tetrahydrochromen-5-one
CID 134967488
2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 134970326
2,2,7,7-Tetramethyl-2,6,7,8-tetrahydro-chromen-5-one
CID 12167853
2-(1,3-Dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde
CID 87967994
14-Oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1,3,5,7,9,12(17),15-heptaen-19-one
CID 91106274
(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one
CID 118984009
2-(2-Hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
CID 143291133
8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one
CID 155205002
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
(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one
CID 166794790
2-Methyl-3-prop-2-enoxy-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 169082176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde (CID 11666260) is 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde is CC(C)=CCCC1(C)C=CC2=C(CCC(C=O)C2=O)O1.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
The InChIKey is QBLSHSQSIOUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)5-4-9-17(3)10-8-14-15(20-17)7-6-13(11-18)16(14)19/h5,8,10-11,13H,4,6-7,9H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde?
2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde has a molecular weight of 274.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde is sourced from PubChem (CID 11666260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).