acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene

C22H40O4 — CID 145122199

IUPACacetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene
SMILESC=C(C)/C=C(/OCCOC)C(=C)C(C)CCC(C)OC.C=CC.CC=O
InChIInChI=1S/C17H30O3.C3H6.C2H4O/c1-13(2)12-17(20-11-10-18-6)16(5)14(3)8-9-15(4)19-7;1-3-2;1-2-3/h12,14-15H,1,5,8-11H2,2-4,6-7H3;3H,1H2,2H3;2H,1H3/b17-12+;;
InChIKeyDZEKOMWRZOFULN-CWQUOYFRSA-N
MW368.56 g/mol
LogP5.51
Rot. Bonds11

About acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene

acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene (PubChem CID 145122199) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene.

Molecular Properties

Compound Nameacetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene
PubChem CID145122199
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nameacetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene
SMILESC=C(C)/C=C(/OCCOC)C(=C)C(C)CCC(C)OC.C=CC.CC=O
InChIInChI=1S/C17H30O3.C3H6.C2H4O/c1-13(2)12-17(20-11-10-18-6)16(5)14(3)8-9-15(4)19-7;1-3-2;1-2-3/h12,14-15H,1,5,8-11H2,2-4,6-7H3;3H,1H2,2H3;2H,1H3/b17-12+;;
InChIKeyDZEKOMWRZOFULN-CWQUOYFRSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene?
The IUPAC name of acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene (CID 145122199) is acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene.
What is the SMILES notation for acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene?
The canonical SMILES for acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene is C=C(C)/C=C(/OCCOC)C(=C)C(C)CCC(C)OC.C=CC.CC=O.
What is the InChIKey of acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene?
The InChIKey is DZEKOMWRZOFULN-CWQUOYFRSA-N. The full InChI is InChI=1S/C17H30O3.C3H6.C2H4O/c1-13(2)12-17(20-11-10-18-6)16(5)14(3)8-9-15(4)19-7;1-3-2;1-2-3/h12,14-15H,1,5,8-11H2,2-4,6-7H3;3H,1H2,2H3;2H,1H3/b17-12+;;.
What are the key properties of acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene?
acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene has a molecular weight of 368.56 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene;prop-1-ene is sourced from PubChem (CID 145122199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).