3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione

C23H38O3 — CID 90895797

IUPAC3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione
SMILESC=C(C)C(=O)C(=C(CC)C(=O)COC)C(C)(C)CC=C(C)CC(C)(C)C
InChIInChI=1S/C23H38O3/c1-11-18(19(24)15-26-10)20(21(25)16(2)3)23(8,9)13-12-17(4)14-22(5,6)7/h12H,2,11,13-15H2,1,3-10H3
InChIKeySLHUBZSZEBRTDO-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.85
Rot. Bonds10

About 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione

3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione (PubChem CID 90895797) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione
PubChem CID90895797
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione
SMILESC=C(C)C(=O)C(=C(CC)C(=O)COC)C(C)(C)CC=C(C)CC(C)(C)C
InChIInChI=1S/C23H38O3/c1-11-18(19(24)15-26-10)20(21(25)16(2)3)23(8,9)13-12-17(4)14-22(5,6)7/h12H,2,11,13-15H2,1,3-10H3
InChIKeySLHUBZSZEBRTDO-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione?
The IUPAC name of 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione (CID 90895797) is 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione.
What is the SMILES notation for 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione?
The canonical SMILES for 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione is C=C(C)C(=O)C(=C(CC)C(=O)COC)C(C)(C)CC=C(C)CC(C)(C)C.
What is the InChIKey of 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione?
The InChIKey is SLHUBZSZEBRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-11-18(19(24)15-26-10)20(21(25)16(2)3)23(8,9)13-12-17(4)14-22(5,6)7/h12H,2,11,13-15H2,1,3-10H3.
What are the key properties of 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione?
3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione has a molecular weight of 362.55 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methoxy-6-methyl-4-(2,5,7,7-tetramethyloct-4-en-2-yl)hepta-3,6-diene-2,5-dione is sourced from PubChem (CID 90895797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).