5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one

C20H26O4 — CID 11759310

IUPAC5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one
SMILESCCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C(C)(CC=C(C)C)C1=O
InChIInChI=1S/C20H26O4/c1-7-14(21)15-16(22)13-9-10-19(4,5)24-18(13)20(6,17(15)23)11-8-12(2)3/h8-10,22H,7,11H2,1-6H3
InChIKeyDKHGNFGXIABPML-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.34
Rot. Bonds4

About 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one

5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one (PubChem CID 11759310) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one.

Molecular Properties

Compound Name5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one
PubChem CID11759310
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one
SMILESCCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C(C)(CC=C(C)C)C1=O
InChIInChI=1S/C20H26O4/c1-7-14(21)15-16(22)13-9-10-19(4,5)24-18(13)20(6,17(15)23)11-8-12(2)3/h8-10,22H,7,11H2,1-6H3
InChIKeyDKHGNFGXIABPML-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one?
The IUPAC name of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one (CID 11759310) is 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one.
What is the SMILES notation for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one?
The canonical SMILES for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one is CCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C(C)(CC=C(C)C)C1=O.
What is the InChIKey of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one?
The InChIKey is DKHGNFGXIABPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-7-14(21)15-16(22)13-9-10-19(4,5)24-18(13)20(6,17(15)23)11-8-12(2)3/h8-10,22H,7,11H2,1-6H3.
What are the key properties of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one?
5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one has a molecular weight of 330.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one is sourced from PubChem (CID 11759310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).