(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione

C16H20O4 — CID 15004572

IUPAC(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione
SMILESCCCC/C=C1\CCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C16H20O4/c1-4-5-6-7-10-8-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyYQHGNJBMRTUGCK-JXMROGBWSA-N
MW276.33 g/mol
LogP2.85
Rot. Bonds5

About (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione

(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione (PubChem CID 15004572) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione.

Molecular Properties

Compound Name(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione
PubChem CID15004572
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione
SMILESCCCC/C=C1\CCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C16H20O4/c1-4-5-6-7-10-8-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyYQHGNJBMRTUGCK-JXMROGBWSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Decylubiquinone
CID 2971
Irisquinone
CID 5318483
Primin
CID 84800
5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
Pallasone A
CID 5928229
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
2-Methoxy-6-tridecyl-1,4-benzoquinone
CID 10087379

Frequently Asked Questions

What is the IUPAC name of (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione?
The IUPAC name of (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione (CID 15004572) is (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione.
What is the SMILES notation for (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione?
The canonical SMILES for (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione is CCCC/C=C1\CCC2=C1C(=O)C(OC)=C(OC)C2=O.
What is the InChIKey of (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione?
The InChIKey is YQHGNJBMRTUGCK-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-5-6-7-10-8-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione?
(3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione has a molecular weight of 276.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,6-dimethoxy-3-pentylidene-1,2-dihydroindene-4,7-dione is sourced from PubChem (CID 15004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).