bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate

C20H30O7 — CID 134235371

IUPACbis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
SMILESC=COCCOC(=O)C1(C)CC(C)(C=O)CC(C)(C(=O)OCCOC=C)C1
InChIInChI=1S/C20H30O7/c1-6-24-8-10-26-16(22)19(4)12-18(3,15-21)13-20(5,14-19)17(23)27-11-9-25-7-2/h6-7,15H,1-2,8-14H2,3-5H3
InChIKeyFNHQCULJKLFZCI-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.79
Rot. Bonds11

About bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate

bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate (PubChem CID 134235371) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
PubChem CID134235371
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namebis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
SMILESC=COCCOC(=O)C1(C)CC(C)(C=O)CC(C)(C(=O)OCCOC=C)C1
InChIInChI=1S/C20H30O7/c1-6-24-8-10-26-16(22)19(4)12-18(3,15-21)13-20(5,14-19)17(23)27-11-9-25-7-2/h6-7,15H,1-2,8-14H2,3-5H3
InChIKeyFNHQCULJKLFZCI-UHFFFAOYSA-N
XLogP2.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate (CID 134235371) is bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate is C=COCCOC(=O)C1(C)CC(C)(C=O)CC(C)(C(=O)OCCOC=C)C1.
What is the InChIKey of bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The InChIKey is FNHQCULJKLFZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-6-24-8-10-26-16(22)19(4)12-18(3,15-21)13-20(5,14-19)17(23)27-11-9-25-7-2/h6-7,15H,1-2,8-14H2,3-5H3.
What are the key properties of bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethenoxyethyl) 5-formyl-1,3,5-trimethylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 134235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).