6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid

C17H20O5 — CID 23085549

IUPAC6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
SMILESCCCCCCc1cc2cc(C(=O)O)c(=O)oc2cc1OC
InChIInChI=1S/C17H20O5/c1-3-4-5-6-7-11-8-12-9-13(16(18)19)17(20)22-15(12)10-14(11)21-2/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyDMYUAUJDOVWFNX-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.62
Rot. Bonds7

About 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid

6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 23085549) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID23085549
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
SMILESCCCCCCc1cc2cc(C(=O)O)c(=O)oc2cc1OC
InChIInChI=1S/C17H20O5/c1-3-4-5-6-7-11-8-12-9-13(16(18)19)17(20)22-15(12)10-14(11)21-2/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyDMYUAUJDOVWFNX-UHFFFAOYSA-N
XLogP3.62
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87717037
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486
6-hexyl-7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135613754
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
N-[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]benzamide
CID 135576365
2-heptyl-4-methoxybenzoic acid
CID 174870119
7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 10259154
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 87272074

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid (CID 23085549) is 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid is CCCCCCc1cc2cc(C(=O)O)c(=O)oc2cc1OC.
What is the InChIKey of 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is DMYUAUJDOVWFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-4-5-6-7-11-8-12-9-13(16(18)19)17(20)22-15(12)10-14(11)21-2/h8-10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid?
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 23085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).