ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate

C20H34O8 — CID 67823219

IUPACethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate
SMILESCCOC(=O)C=C1CC(OCOC)C2OC(C)(C)OC2C1COC(C)OCC
InChIInChI=1S/C20H34O8/c1-7-23-13(3)25-11-15-14(10-17(21)24-8-2)9-16(26-12-22-6)19-18(15)27-20(4,5)28-19/h10,13,15-16,18-19H,7-9,11-12H2,1-6H3
InChIKeyRBUGPPOFCQYFHI-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.40
Rot. Bonds10

About ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate

ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate (PubChem CID 67823219) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate
PubChem CID67823219
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Nameethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate
SMILESCCOC(=O)C=C1CC(OCOC)C2OC(C)(C)OC2C1COC(C)OCC
InChIInChI=1S/C20H34O8/c1-7-23-13(3)25-11-15-14(10-17(21)24-8-2)9-16(26-12-22-6)19-18(15)27-20(4,5)28-19/h10,13,15-16,18-19H,7-9,11-12H2,1-6H3
InChIKeyRBUGPPOFCQYFHI-UHFFFAOYSA-N
XLogP2.40
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate?
The IUPAC name of ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate (CID 67823219) is ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate.
What is the SMILES notation for ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate?
The canonical SMILES for ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate is CCOC(=O)C=C1CC(OCOC)C2OC(C)(C)OC2C1COC(C)OCC.
What is the InChIKey of ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate?
The InChIKey is RBUGPPOFCQYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-7-23-13(3)25-11-15-14(10-17(21)24-8-2)9-16(26-12-22-6)19-18(15)27-20(4,5)28-19/h10,13,15-16,18-19H,7-9,11-12H2,1-6H3.
What are the key properties of ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate?
ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate has a molecular weight of 402.48 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ylidene]acetate is sourced from PubChem (CID 67823219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).