acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine

C18H38N4O5 — CID 172980874

IUPACacetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine
SMILESCC(=O)O.CCO/C=C(C)/C=N/N(C)C.CCO/C=C(\C)C=O.CN(C)N
InChIInChI=1S/C8H16N2O.C6H10O2.C2H8N2.C2H4O2/c1-5-11-7-8(2)6-9-10(3)4;1-3-8-5-6(2)4-7;1-4(2)3;1-2(3)4/h6-7H,5H2,1-4H3;4-5H,3H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)/b8-7+,9-6+;6-5+;;
InChIKeyBNBFAUMFWVIHBU-HFEULDKQSA-N
MW390.53 g/mol
LogP2.11
Rot. Bonds7

About acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine

acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine (PubChem CID 172980874) has the molecular formula C18H38N4O5 and a molecular weight of 390.53 g/mol. Its IUPAC name is acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound Nameacetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine
PubChem CID172980874
Molecular FormulaC18H38N4O5
Molecular Weight390.53 g/mol
Exact Mass390.28
IUPAC Nameacetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine
SMILESCC(=O)O.CCO/C=C(C)/C=N/N(C)C.CCO/C=C(\C)C=O.CN(C)N
InChIInChI=1S/C8H16N2O.C6H10O2.C2H8N2.C2H4O2/c1-5-11-7-8(2)6-9-10(3)4;1-3-8-5-6(2)4-7;1-4(2)3;1-2(3)4/h6-7H,5H2,1-4H3;4-5H,3H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)/b8-7+,9-6+;6-5+;;
InChIKeyBNBFAUMFWVIHBU-HFEULDKQSA-N
XLogP2.11
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine?
The IUPAC name of acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine (CID 172980874) is acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine.
What is the SMILES notation for acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine?
The canonical SMILES for acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine is CC(=O)O.CCO/C=C(C)/C=N/N(C)C.CCO/C=C(\C)C=O.CN(C)N.
What is the InChIKey of acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine?
The InChIKey is BNBFAUMFWVIHBU-HFEULDKQSA-N. The full InChI is InChI=1S/C8H16N2O.C6H10O2.C2H8N2.C2H4O2/c1-5-11-7-8(2)6-9-10(3)4;1-3-8-5-6(2)4-7;1-4(2)3;1-2(3)4/h6-7H,5H2,1-4H3;4-5H,3H2,1-2H3;3H2,1-2H3;1H3,(H,3,4)/b8-7+,9-6+;6-5+;;.
What are the key properties of acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine?
acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine has a molecular weight of 390.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1-dimethylhydrazine;(E)-3-ethoxy-2-methylprop-2-enal;N-[(E)-[(E)-3-ethoxy-2-methylprop-2-enylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 172980874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).