7-(4,4-dihydroxybutyl)-4-methylchromen-2-one

C14H16O4 — CID 156779613

IUPAC7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CCCC(O)O)ccc12
InChIInChI=1S/C14H16O4/c1-9-7-14(17)18-12-8-10(5-6-11(9)12)3-2-4-13(15)16/h5-8,13,15-16H,2-4H2,1H3
InChIKeyUYTPIQKVLJZURS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.73
Rot. Bonds4

About 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one

7-(4,4-dihydroxybutyl)-4-methylchromen-2-one (PubChem CID 156779613) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
PubChem CID156779613
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CCCC(O)O)ccc12
InChIInChI=1S/C14H16O4/c1-9-7-14(17)18-12-8-10(5-6-11(9)12)3-2-4-13(15)16/h5-8,13,15-16H,2-4H2,1H3
InChIKeyUYTPIQKVLJZURS-UHFFFAOYSA-N
XLogP1.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
7-ethyl-4-methylchromen-2-one
CID 5160585
(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
CID 88655341
N'-[2-(4-methyl-2-oxochromen-7-yl)ethyl]prop-2-enehydrazide
CID 171469459
7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one
CID 56721178
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
N-methyl-3-[methyl-[(4-methyl-2-oxochromen-7-yl)methyl]amino]butanamide
CID 56709335
N-[2-(4-hydroxyphenyl)ethyl]-4-methyl-2-oxochromene-7-carboxamide
CID 155169638
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292
8-(bromomethyl)-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
CID 10545292
(4R,5R,6S,7R)-4-amino-5,6,7,8-tetrahydroxy-1-(4-methyl-2-oxochromen-7-yl)octane-2,3-dione
CID 123284313

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one?
The IUPAC name of 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one (CID 156779613) is 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one.
What is the SMILES notation for 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one?
The canonical SMILES for 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(CCCC(O)O)ccc12.
What is the InChIKey of 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one?
The InChIKey is UYTPIQKVLJZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-7-14(17)18-12-8-10(5-6-11(9)12)3-2-4-13(15)16/h5-8,13,15-16H,2-4H2,1H3.
What are the key properties of 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one?
7-(4,4-dihydroxybutyl)-4-methylchromen-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dihydroxybutyl)-4-methylchromen-2-one is sourced from PubChem (CID 156779613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).