2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione

C17H16O4 — CID 134936509

IUPAC2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione
SMILESC=CCC1=C(C(C)C=C)C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C17H16O4/c1-4-6-11-14(9(3)5-2)17(21)12-7-10(18)8-13(19)15(12)16(11)20/h4-5,7-9,18-19H,1-2,6H2,3H3
InChIKeyGLEARIGJBUXVCO-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.17
Rot. Bonds4

About 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione

2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione (PubChem CID 134936509) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione
PubChem CID134936509
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione
SMILESC=CCC1=C(C(C)C=C)C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C17H16O4/c1-4-6-11-14(9(3)5-2)17(21)12-7-10(18)8-13(19)15(12)16(11)20/h4-5,7-9,18-19H,1-2,6H2,3H3
InChIKeyGLEARIGJBUXVCO-UHFFFAOYSA-N
XLogP3.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
CID 162868479
3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357224
7-[(1R,2S)-1,2-dihydroxypropyl]-1,3,6-trihydroxyanthracene-9,10-dione
CID 170989098
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
5,7-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 143619617
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
CID 162965748
1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
CID 72590212
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
[(2S)-1-(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl] acetate
CID 170990389

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione?
The IUPAC name of 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione (CID 134936509) is 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione.
What is the SMILES notation for 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione?
The canonical SMILES for 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione is C=CCC1=C(C(C)C=C)C(=O)c2cc(O)cc(O)c2C1=O.
What is the InChIKey of 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione?
The InChIKey is GLEARIGJBUXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-4-6-11-14(9(3)5-2)17(21)12-7-10(18)8-13(19)15(12)16(11)20/h4-5,7-9,18-19H,1-2,6H2,3H3.
What are the key properties of 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione?
2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione has a molecular weight of 284.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-5,7-dihydroxy-3-prop-2-enylnaphthalene-1,4-dione is sourced from PubChem (CID 134936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).