4-hydroxy-3-(2-octoxyacetyl)chromen-2-one

C19H24O5 — CID 118321741

IUPAC4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
SMILESCCCCCCCCOCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H24O5/c1-2-3-4-5-6-9-12-23-13-15(20)17-18(21)14-10-7-8-11-16(14)24-19(17)22/h7-8,10-11,21H,2-6,9,12-13H2,1H3
InChIKeySCUFSDUGNNDYPE-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.06
Rot. Bonds10

About 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one

4-hydroxy-3-(2-octoxyacetyl)chromen-2-one (PubChem CID 118321741) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
PubChem CID118321741
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
SMILESCCCCCCCCOCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H24O5/c1-2-3-4-5-6-9-12-23-13-15(20)17-18(21)14-10-7-8-11-16(14)24-19(17)22/h7-8,10-11,21H,2-6,9,12-13H2,1H3
InChIKeySCUFSDUGNNDYPE-UHFFFAOYSA-N
XLogP4.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
3-[2-(4-chlorophenoxy)acetyl]-4-hydroxychromen-2-one
CID 54684404
3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane
CID 118321744
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
1-(2-bromophenyl)-2-octoxyethanone
CID 43800732
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
2-(4-hydroxy-2-oxochromen-3-yl)-2-phenylpentanoic acid
CID 87780260

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one (CID 118321741) is 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one is CCCCCCCCOCC(=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one?
The InChIKey is SCUFSDUGNNDYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-2-3-4-5-6-9-12-23-13-15(20)17-18(21)14-10-7-8-11-16(14)24-19(17)22/h7-8,10-11,21H,2-6,9,12-13H2,1H3.
What are the key properties of 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one?
4-hydroxy-3-(2-octoxyacetyl)chromen-2-one has a molecular weight of 332.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-octoxyacetyl)chromen-2-one is sourced from PubChem (CID 118321741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).