4-(4-hydroxy-2-oxochromen-3-yl)pentanal

C14H14O4 — CID 172677921

IUPAC4-(4-hydroxy-2-oxochromen-3-yl)pentanal
SMILESCC(CCC=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O4/c1-9(5-4-8-15)12-13(16)10-6-2-3-7-11(10)18-14(12)17/h2-3,6-9,16H,4-5H2,1H3
InChIKeyKIBGMDUNFWVDOH-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-hydroxy-2-oxochromen-3-yl)pentanal

4-(4-hydroxy-2-oxochromen-3-yl)pentanal (PubChem CID 172677921) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(4-hydroxy-2-oxochromen-3-yl)pentanal.

Molecular Properties

Compound Name4-(4-hydroxy-2-oxochromen-3-yl)pentanal
PubChem CID172677921
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name4-(4-hydroxy-2-oxochromen-3-yl)pentanal
SMILESCC(CCC=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O4/c1-9(5-4-8-15)12-13(16)10-6-2-3-7-11(10)18-14(12)17/h2-3,6-9,16H,4-5H2,1H3
InChIKeyKIBGMDUNFWVDOH-UHFFFAOYSA-N
XLogP2.58
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
4-hydroxy-3-(4-phenylpent-4-en-2-yl)chromen-2-one
CID 71329411
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
CID 54724918
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
4-hydroxy-3-methylchromen-2-one
CID 54687016

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-oxochromen-3-yl)pentanal?
The IUPAC name of 4-(4-hydroxy-2-oxochromen-3-yl)pentanal (CID 172677921) is 4-(4-hydroxy-2-oxochromen-3-yl)pentanal.
What is the SMILES notation for 4-(4-hydroxy-2-oxochromen-3-yl)pentanal?
The canonical SMILES for 4-(4-hydroxy-2-oxochromen-3-yl)pentanal is CC(CCC=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-(4-hydroxy-2-oxochromen-3-yl)pentanal?
The InChIKey is KIBGMDUNFWVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(5-4-8-15)12-13(16)10-6-2-3-7-11(10)18-14(12)17/h2-3,6-9,16H,4-5H2,1H3.
What are the key properties of 4-(4-hydroxy-2-oxochromen-3-yl)pentanal?
4-(4-hydroxy-2-oxochromen-3-yl)pentanal has a molecular weight of 246.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-oxochromen-3-yl)pentanal is sourced from PubChem (CID 172677921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).