diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate

C34H58O7 — CID 85192890

IUPACdiethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C=CCC(C)CCCC(C)(C)OC)C(C(=O)OCC)C(CC(C)CCCC(C)(C)OC)CC1=O
InChIInChI=1S/C34H58O7/c1-11-40-31(36)29-26(22-25(4)18-15-21-34(7,8)39-10)23-28(35)30(32(37)41-12-2)27(29)19-13-16-24(3)17-14-20-33(5,6)38-9/h13,19,24-26,29H,11-12,14-18,20-23H2,1-10H3
InChIKeyHYSGDQHRZCKPCK-UHFFFAOYSA-N
MW578.83 g/mol
LogP7.41
Rot. Bonds19

About diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate

diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 85192890) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID85192890
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Namediethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C=CCC(C)CCCC(C)(C)OC)C(C(=O)OCC)C(CC(C)CCCC(C)(C)OC)CC1=O
InChIInChI=1S/C34H58O7/c1-11-40-31(36)29-26(22-25(4)18-15-21-34(7,8)39-10)23-28(35)30(32(37)41-12-2)27(29)19-13-16-24(3)17-14-20-33(5,6)38-9/h13,19,24-26,29H,11-12,14-18,20-23H2,1-10H3
InChIKeyHYSGDQHRZCKPCK-UHFFFAOYSA-N
XLogP7.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate (CID 85192890) is diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate is CCOC(=O)C1=C(C=CCC(C)CCCC(C)(C)OC)C(C(=O)OCC)C(CC(C)CCCC(C)(C)OC)CC1=O.
What is the InChIKey of diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is HYSGDQHRZCKPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O7/c1-11-40-31(36)29-26(22-25(4)18-15-21-34(7,8)39-10)23-28(35)30(32(37)41-12-2)27(29)19-13-16-24(3)17-14-20-33(5,6)38-9/h13,19,24-26,29H,11-12,14-18,20-23H2,1-10H3.
What are the key properties of diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate?
diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 578.83 g/mol, XLogP of 7.41, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(6-methoxy-2,6-dimethylheptyl)-2-(8-methoxy-4,8-dimethylnon-1-enyl)-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 85192890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).