5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C19H26O3 — CID 13137195

IUPAC5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C19H26O3/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-17(12-15)19(21)22-18(16)20/h6,8,10,16-17H,4-5,7,9,11-12H2,1-3H3/b14-8+
InChIKeyBZVOJBNKYQYFHZ-RIYZIHGNSA-N
MW302.41 g/mol
LogP4.50
Rot. Bonds6

About 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 13137195) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID13137195
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C19H26O3/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-17(12-15)19(21)22-18(16)20/h6,8,10,16-17H,4-5,7,9,11-12H2,1-3H3/b14-8+
InChIKeyBZVOJBNKYQYFHZ-RIYZIHGNSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 13137195) is 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is BZVOJBNKYQYFHZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-17(12-15)19(21)22-18(16)20/h6,8,10,16-17H,4-5,7,9,11-12H2,1-3H3/b14-8+.
What are the key properties of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 302.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 13137195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).