3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one

C15H16O4 — CID 10869021

IUPAC3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(/C=C/C(C)(C)O)c(=O)oc2c1
InChIInChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-12(18-3)9-13(10)19-14(11)16/h4-9,17H,1-3H3/b7-6+
InChIKeyCOQLYWLVXRALRG-VOTSOKGWSA-N
MW260.29 g/mol
LogP2.59
Rot. Bonds3

About 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one

3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one (PubChem CID 10869021) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
PubChem CID10869021
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(/C=C/C(C)(C)O)c(=O)oc2c1
InChIInChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-12(18-3)9-13(10)19-14(11)16/h4-9,17H,1-3H3/b7-6+
InChIKeyCOQLYWLVXRALRG-VOTSOKGWSA-N
XLogP2.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
3-[(E)-2-(4-fluorophenyl)ethenyl]-7-methoxychromen-2-one
CID 102200353
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
7-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245877
[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
CID 89188355
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
N-(6-methoxy-1-benzofuran-2-yl)acetamide
CID 173334663
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one (CID 10869021) is 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one is COc1ccc2cc(/C=C/C(C)(C)O)c(=O)oc2c1.
What is the InChIKey of 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one?
The InChIKey is COQLYWLVXRALRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-12(18-3)9-13(10)19-14(11)16/h4-9,17H,1-3H3/b7-6+.
What are the key properties of 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one?
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one is sourced from PubChem (CID 10869021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).