7-(5-methylhexan-3-yloxy)chromen-2-one

C16H20O3 — CID 71536672

IUPAC7-(5-methylhexan-3-yloxy)chromen-2-one
SMILESCCC(CC(C)C)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20O3/c1-4-13(9-11(2)3)18-14-7-5-12-6-8-16(17)19-15(12)10-14/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyKQSBVYMQRITQKC-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.00
Rot. Bonds5

About 7-(5-methylhexan-3-yloxy)chromen-2-one

7-(5-methylhexan-3-yloxy)chromen-2-one (PubChem CID 71536672) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-(5-methylhexan-3-yloxy)chromen-2-one.

Molecular Properties

Compound Name7-(5-methylhexan-3-yloxy)chromen-2-one
PubChem CID71536672
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name7-(5-methylhexan-3-yloxy)chromen-2-one
SMILESCCC(CC(C)C)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H20O3/c1-4-13(9-11(2)3)18-14-7-5-12-6-8-16(17)19-15(12)10-14/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyKQSBVYMQRITQKC-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-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
7-(6-methylheptan-2-yloxy)chromen-2-one
CID 71536949
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
CID 8882388
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylhexan-3-yloxy)chromen-2-one?
The IUPAC name of 7-(5-methylhexan-3-yloxy)chromen-2-one (CID 71536672) is 7-(5-methylhexan-3-yloxy)chromen-2-one.
What is the SMILES notation for 7-(5-methylhexan-3-yloxy)chromen-2-one?
The canonical SMILES for 7-(5-methylhexan-3-yloxy)chromen-2-one is CCC(CC(C)C)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-(5-methylhexan-3-yloxy)chromen-2-one?
The InChIKey is KQSBVYMQRITQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-13(9-11(2)3)18-14-7-5-12-6-8-16(17)19-15(12)10-14/h5-8,10-11,13H,4,9H2,1-3H3.
What are the key properties of 7-(5-methylhexan-3-yloxy)chromen-2-one?
7-(5-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-(5-methylhexan-3-yloxy)chromen-2-one is sourced from PubChem (CID 71536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).