ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate

C17H26O8 — CID 87942430

IUPACethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate
SMILESC=C(CC1(OC(C)=O)OC(CC)(CC)OC1COC=O)C(=O)OCC
InChIInChI=1S/C17H26O8/c1-6-16(7-2)24-14(10-21-11-18)17(25-16,23-13(5)19)9-12(4)15(20)22-8-3/h11,14H,4,6-10H2,1-3,5H3
InChIKeyRRXRHUMVLNUGDM-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.86
Rot. Bonds10

About ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate

ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate (PubChem CID 87942430) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate
PubChem CID87942430
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nameethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate
SMILESC=C(CC1(OC(C)=O)OC(CC)(CC)OC1COC=O)C(=O)OCC
InChIInChI=1S/C17H26O8/c1-6-16(7-2)24-14(10-21-11-18)17(25-16,23-13(5)19)9-12(4)15(20)22-8-3/h11,14H,4,6-10H2,1-3,5H3
InChIKeyRRXRHUMVLNUGDM-UHFFFAOYSA-N
XLogP1.86
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate (CID 87942430) is ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate is C=C(CC1(OC(C)=O)OC(CC)(CC)OC1COC=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate?
The InChIKey is RRXRHUMVLNUGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-6-16(7-2)24-14(10-21-11-18)17(25-16,23-13(5)19)9-12(4)15(20)22-8-3/h11,14H,4,6-10H2,1-3,5H3.
What are the key properties of ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate?
ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 1.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-acetyloxy-2,2-diethyl-5-(formyloxymethyl)-1,3-dioxolan-4-yl]methyl]prop-2-enoate is sourced from PubChem (CID 87942430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).