acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane

C25H51NO2 — CID 145235177

IUPACacetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
SMILESC=C(/C=C(/CC)C(=C)C(C)CCC(C)CC)OC.CC=O.CCC.CN(C)C
InChIInChI=1S/C17H30O.C3H9N.C3H8.C2H4O/c1-8-13(3)10-11-14(4)16(6)17(9-2)12-15(5)18-7;1-4(2)3;1-3-2;1-2-3/h12-14H,5-6,8-11H2,1-4,7H3;1-3H3;3H2,1-2H3;2H,1H3/b17-12-;;;
InChIKeyXTIPEQMGGBSEHD-NDOZRWCBSA-N
MW397.69 g/mol
LogP7.30
Rot. Bonds9

About acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane

acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane (PubChem CID 145235177) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane.

Molecular Properties

Compound Nameacetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
PubChem CID145235177
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Nameacetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
SMILESC=C(/C=C(/CC)C(=C)C(C)CCC(C)CC)OC.CC=O.CCC.CN(C)C
InChIInChI=1S/C17H30O.C3H9N.C3H8.C2H4O/c1-8-13(3)10-11-14(4)16(6)17(9-2)12-15(5)18-7;1-4(2)3;1-3-2;1-2-3/h12-14H,5-6,8-11H2,1-4,7H3;1-3H3;3H2,1-2H3;2H,1H3/b17-12-;;;
InChIKeyXTIPEQMGGBSEHD-NDOZRWCBSA-N
XLogP7.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane?
The IUPAC name of acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane (CID 145235177) is acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane.
What is the SMILES notation for acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane?
The canonical SMILES for acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane is C=C(/C=C(/CC)C(=C)C(C)CCC(C)CC)OC.CC=O.CCC.CN(C)C.
What is the InChIKey of acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane?
The InChIKey is XTIPEQMGGBSEHD-NDOZRWCBSA-N. The full InChI is InChI=1S/C17H30O.C3H9N.C3H8.C2H4O/c1-8-13(3)10-11-14(4)16(6)17(9-2)12-15(5)18-7;1-4(2)3;1-3-2;1-2-3/h12-14H,5-6,8-11H2,1-4,7H3;1-3H3;3H2,1-2H3;2H,1H3/b17-12-;;;.
What are the key properties of acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane?
acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane has a molecular weight of 397.69 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane is sourced from PubChem (CID 145235177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).