7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one

C17H22O5 — CID 11150905

IUPAC7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one
SMILESCC(C)=CCc1cc(OCCO)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C17H22O5/c1-11(2)5-6-12-9-13(20-8-7-18)10-14-15(12)16(19)22-17(3,4)21-14/h5,9-10,18H,6-8H2,1-4H3
InChIKeyKEXOWKMEGDPKID-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.85
Rot. Bonds5

About 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one

7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one (PubChem CID 11150905) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one
PubChem CID11150905
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one
SMILESCC(C)=CCc1cc(OCCO)cc2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C17H22O5/c1-11(2)5-6-12-9-13(20-8-7-18)10-14-15(12)16(19)22-17(3,4)21-14/h5,9-10,18H,6-8H2,1-4H3
InChIKeyKEXOWKMEGDPKID-UHFFFAOYSA-N
XLogP2.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(methoxymethoxy)-2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 53305493
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
7-methoxy-5-(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 42637614
7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one
CID 44551343
2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 11148672
5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one
CID 23329023
5-[4,5-bis(methoxymethoxy)-2-methylphenyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11270047
2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one
CID 163207670
2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
CID 170757289
2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione
CID 10681029
2-[3-ethyl-4-[9-[2-ethyl-4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethanol
CID 23136689
2-[3-chloro-5-(2-hydroxyethoxy)phenoxy]ethanol
CID 54038432

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one?
The IUPAC name of 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one (CID 11150905) is 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one?
The canonical SMILES for 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one is CC(C)=CCc1cc(OCCO)cc2c1C(=O)OC(C)(C)O2.
What is the InChIKey of 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one?
The InChIKey is KEXOWKMEGDPKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(2)5-6-12-9-13(20-8-7-18)10-14-15(12)16(19)22-17(3,4)21-14/h5,9-10,18H,6-8H2,1-4H3.
What are the key properties of 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one?
7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one has a molecular weight of 306.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one is sourced from PubChem (CID 11150905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).