(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal

C14H22O3 — CID 145122476

IUPAC(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C/C=C(/CCOC)C(=C)OC
InChIInChI=1S/C10H16O2.C4H6O/c1-5-6-10(7-8-11-3)9(2)12-4;1-4(2)3-5/h5-6H,1-2,7-8H2,3-4H3;3H,1H2,2H3/b10-6-;
InChIKeyWIQXBYDYJKEMJS-OTUCAILMSA-N
MW238.33 g/mol
LogP3.06
Rot. Bonds7

About (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal

(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal (PubChem CID 145122476) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal.

Molecular Properties

Compound Name(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal
PubChem CID145122476
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C/C=C(/CCOC)C(=C)OC
InChIInChI=1S/C10H16O2.C4H6O/c1-5-6-10(7-8-11-3)9(2)12-4;1-4(2)3-5/h5-6H,1-2,7-8H2,3-4H3;3H,1H2,2H3/b10-6-;
InChIKeyWIQXBYDYJKEMJS-OTUCAILMSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.06
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal?
The IUPAC name of (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal (CID 145122476) is (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal.
What is the SMILES notation for (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal?
The canonical SMILES for (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal is C=C(C)C=O.C=C/C=C(/CCOC)C(=C)OC.
What is the InChIKey of (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal?
The InChIKey is WIQXBYDYJKEMJS-OTUCAILMSA-N. The full InChI is InChI=1S/C10H16O2.C4H6O/c1-5-6-10(7-8-11-3)9(2)12-4;1-4(2)3-5/h5-6H,1-2,7-8H2,3-4H3;3H,1H2,2H3/b10-6-;.
What are the key properties of (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal?
(3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal has a molecular weight of 238.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methoxy-3-(2-methoxyethyl)hexa-1,3,5-triene;2-methylprop-2-enal is sourced from PubChem (CID 145122476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).