(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione

C15H18O3 — CID 91982685

IUPAC(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione
SMILESCC(C)=CC(=O)/C=C(/C)CCC(=O)c1ccoc1
InChIInChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9-
InChIKeyBPECSJWVNSQYFV-XFXZXTDPSA-N
MW246.31 g/mol
LogP3.72
Rot. Bonds6

About (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione

(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione (PubChem CID 91982685) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione
PubChem CID91982685
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione
SMILESCC(C)=CC(=O)/C=C(/C)CCC(=O)c1ccoc1
InChIInChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9-
InChIKeyBPECSJWVNSQYFV-XFXZXTDPSA-N
XLogP3.72
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione?
The IUPAC name of (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione (CID 91982685) is (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione.
What is the SMILES notation for (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione?
The canonical SMILES for (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione is CC(C)=CC(=O)/C=C(/C)CCC(=O)c1ccoc1.
What is the InChIKey of (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione?
The InChIKey is BPECSJWVNSQYFV-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9-.
What are the key properties of (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione?
(4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione has a molecular weight of 246.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione is sourced from PubChem (CID 91982685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).