6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde

C13H12O4 — CID 102598102

IUPAC6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESCCc1cc2c(C)cc(=O)oc2c(C=O)c1O
InChIInChI=1S/C13H12O4/c1-3-8-5-9-7(2)4-11(15)17-13(9)10(6-14)12(8)16/h4-6,16H,3H2,1-2H3
InChIKeyKDNHADSFBRTYQE-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.18
Rot. Bonds2

About 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde

6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (PubChem CID 102598102) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
PubChem CID102598102
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
SMILESCCc1cc2c(C)cc(=O)oc2c(C=O)c1O
InChIInChI=1S/C13H12O4/c1-3-8-5-9-7(2)4-11(15)17-13(9)10(6-14)12(8)16/h4-6,16H,3H2,1-2H3
InChIKeyKDNHADSFBRTYQE-UHFFFAOYSA-N
XLogP2.18
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 131862178
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one
CID 131862181
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 9280566
4-ethyl-7-hydroxy-6-methyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)chromene-8-carbaldehyde
CID 158803043

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The IUPAC name of 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde (CID 102598102) is 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The canonical SMILES for 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde is CCc1cc2c(C)cc(=O)oc2c(C=O)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
The InChIKey is KDNHADSFBRTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-8-5-9-7(2)4-11(15)17-13(9)10(6-14)12(8)16/h4-6,16H,3H2,1-2H3.
What are the key properties of 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde?
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde has a molecular weight of 232.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde is sourced from PubChem (CID 102598102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).