7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one

C15H20O3 — CID 24870699

IUPAC7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one
SMILESCOC1=C(CC=C(C)C)C2=C(CCC(=O)O2)CC1
InChIInChI=1S/C15H20O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4H,5-9H2,1-3H3
InChIKeyADRFVIMLVUATQP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.63
Rot. Bonds3

About 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one

7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one (PubChem CID 24870699) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one
PubChem CID24870699
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one
SMILESCOC1=C(CC=C(C)C)C2=C(CCC(=O)O2)CC1
InChIInChI=1S/C15H20O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4H,5-9H2,1-3H3
InChIKeyADRFVIMLVUATQP-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The IUPAC name of 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one (CID 24870699) is 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one.
What is the SMILES notation for 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The canonical SMILES for 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one is COC1=C(CC=C(C)C)C2=C(CCC(=O)O2)CC1.
What is the InChIKey of 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one?
The InChIKey is ADRFVIMLVUATQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4H,5-9H2,1-3H3.
What are the key properties of 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one?
7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one is sourced from PubChem (CID 24870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).