3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione

C17H30O4 — CID 123294668

IUPAC3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
SMILESCOC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O
InChIInChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3
InChIKeyCHEPUXZMWZXKIP-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.54
Rot. Bonds10

About 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione

3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione (PubChem CID 123294668) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione.

Molecular Properties

Compound Name3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
PubChem CID123294668
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
SMILESCOC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O
InChIInChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3
InChIKeyCHEPUXZMWZXKIP-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The IUPAC name of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione (CID 123294668) is 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione.
What is the SMILES notation for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The canonical SMILES for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione is COC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O.
What is the InChIKey of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The InChIKey is CHEPUXZMWZXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3.
What are the key properties of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione has a molecular weight of 298.42 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione is sourced from PubChem (CID 123294668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).