acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate

C18H32N2O8 — CID 177156119

IUPACacetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate
SMILESC/C=N\N(C)/C(=C\C)C1CCC(COC(=O)OCC)O1.CC(=O)O.CC(=O)O
InChIInChI=1S/C14H24N2O4.2C2H4O2/c1-5-12(16(4)15-6-2)13-9-8-11(20-13)10-19-14(17)18-7-3;2*1-2(3)4/h5-6,11,13H,7-10H2,1-4H3;2*1H3,(H,3,4)/b12-5-,15-6-;;
InChIKeyLPNYNJDUHIUDPN-MTLSYJNUSA-N
MW404.46 g/mol
LogP2.73
Rot. Bonds6

About acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate

acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate (PubChem CID 177156119) has the molecular formula C18H32N2O8 and a molecular weight of 404.46 g/mol. Its IUPAC name is acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Nameacetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate
PubChem CID177156119
Molecular FormulaC18H32N2O8
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Nameacetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate
SMILESC/C=N\N(C)/C(=C\C)C1CCC(COC(=O)OCC)O1.CC(=O)O.CC(=O)O
InChIInChI=1S/C14H24N2O4.2C2H4O2/c1-5-12(16(4)15-6-2)13-9-8-11(20-13)10-19-14(17)18-7-3;2*1-2(3)4/h5-6,11,13H,7-10H2,1-4H3;2*1H3,(H,3,4)/b12-5-,15-6-;;
InChIKeyLPNYNJDUHIUDPN-MTLSYJNUSA-N
XLogP2.73
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate?
The IUPAC name of acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate (CID 177156119) is acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate.
What is the SMILES notation for acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate?
The canonical SMILES for acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate is C/C=N\N(C)/C(=C\C)C1CCC(COC(=O)OCC)O1.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate?
The InChIKey is LPNYNJDUHIUDPN-MTLSYJNUSA-N. The full InChI is InChI=1S/C14H24N2O4.2C2H4O2/c1-5-12(16(4)15-6-2)13-9-8-11(20-13)10-19-14(17)18-7-3;2*1-2(3)4/h5-6,11,13H,7-10H2,1-4H3;2*1H3,(H,3,4)/b12-5-,15-6-;;.
What are the key properties of acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate?
acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate has a molecular weight of 404.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate is sourced from PubChem (CID 177156119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).