7-(4-methylhexan-3-yloxy)chromen-2-one

C16H20O3 — CID 71536673

IUPAC7-(4-methylhexan-3-yloxy)chromen-2-one
SMILESCCC(C)C(CC)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20O3/c1-4-11(3)14(5-2)18-13-8-6-12-7-9-16(17)19-15(12)10-13/h6-11,14H,4-5H2,1-3H3
InChIKeyXQXUDGKNVVEWRR-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.00
Rot. Bonds5

About 7-(4-methylhexan-3-yloxy)chromen-2-one

7-(4-methylhexan-3-yloxy)chromen-2-one (PubChem CID 71536673) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-(4-methylhexan-3-yloxy)chromen-2-one.

Molecular Properties

Compound Name7-(4-methylhexan-3-yloxy)chromen-2-one
PubChem CID71536673
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name7-(4-methylhexan-3-yloxy)chromen-2-one
SMILESCCC(C)C(CC)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20O3/c1-4-11(3)14(5-2)18-13-8-6-12-7-9-16(17)19-15(12)10-13/h6-11,14H,4-5H2,1-3H3
InChIKeyXQXUDGKNVVEWRR-UHFFFAOYSA-N
XLogP4.00
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(5-methylhexan-3-yloxy)chromen-2-one
CID 71536672
7-(6-methylheptan-2-yloxy)chromen-2-one
CID 71536949
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
CID 101085580
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
CID 158068015
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylhexan-3-yloxy)chromen-2-one?
The IUPAC name of 7-(4-methylhexan-3-yloxy)chromen-2-one (CID 71536673) is 7-(4-methylhexan-3-yloxy)chromen-2-one.
What is the SMILES notation for 7-(4-methylhexan-3-yloxy)chromen-2-one?
The canonical SMILES for 7-(4-methylhexan-3-yloxy)chromen-2-one is CCC(C)C(CC)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-(4-methylhexan-3-yloxy)chromen-2-one?
The InChIKey is XQXUDGKNVVEWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-11(3)14(5-2)18-13-8-6-12-7-9-16(17)19-15(12)10-13/h6-11,14H,4-5H2,1-3H3.
What are the key properties of 7-(4-methylhexan-3-yloxy)chromen-2-one?
7-(4-methylhexan-3-yloxy)chromen-2-one has a molecular weight of 260.33 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylhexan-3-yloxy)chromen-2-one is sourced from PubChem (CID 71536673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).