6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one

C17H20O4 — CID 122537751

IUPAC6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C)c(O)c(C(C)=O)cc12
InChIInChI=1S/C17H20O4/c1-4-5-6-7-12-8-15(19)21-17-10(2)16(20)13(11(3)18)9-14(12)17/h8-9,20H,4-7H2,1-3H3
InChIKeyNUDCYCIEWHSLPY-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.74
Rot. Bonds5

About 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one

6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one (PubChem CID 122537751) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one.

Molecular Properties

Compound Name6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one
PubChem CID122537751
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C)c(O)c(C(C)=O)cc12
InChIInChI=1S/C17H20O4/c1-4-5-6-7-12-8-15(19)21-17-10(2)16(20)13(11(3)18)9-14(12)17/h8-9,20H,4-7H2,1-3H3
InChIKeyNUDCYCIEWHSLPY-UHFFFAOYSA-N
XLogP3.74
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
CID 44668182
7-hydroxy-4-octylchromen-2-one
CID 139771377
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
7-bromo-4-pentylchromen-2-one
CID 87859021
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
CID 162958238
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
4-pentyl-8-phenylfuro[2,3-h]chromen-2-one
CID 57341440
2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
CID 135353761
7-amino-4-heptadecylchromen-2-one
CID 170453027
4-butyl-6-methylchromen-2-one
CID 6613364

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one?
The IUPAC name of 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one (CID 122537751) is 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one.
What is the SMILES notation for 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one?
The canonical SMILES for 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C)c(O)c(C(C)=O)cc12.
What is the InChIKey of 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one?
The InChIKey is NUDCYCIEWHSLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-5-6-7-12-8-15(19)21-17-10(2)16(20)13(11(3)18)9-14(12)17/h8-9,20H,4-7H2,1-3H3.
What are the key properties of 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one?
6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one has a molecular weight of 288.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one is sourced from PubChem (CID 122537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).