2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane

C23H36O6 — CID 145411671

IUPAC2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane
SMILESC=C(C=O)CO.C=C(CO)C(=C)OCC(COC)c1ccc(OC)cc1.CCC
InChIInChI=1S/C16H22O4.C4H6O2.C3H8/c1-12(9-17)13(2)20-11-15(10-18-3)14-5-7-16(19-4)8-6-14;1-4(2-5)3-6;1-3-2/h5-8,15,17H,1-2,9-11H2,3-4H3;2,6H,1,3H2;3H2,1-2H3
InChIKeyTVDHNPFVUGDKDW-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.65
Rot. Bonds11

About 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane

2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane (PubChem CID 145411671) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane
PubChem CID145411671
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane
SMILESC=C(C=O)CO.C=C(CO)C(=C)OCC(COC)c1ccc(OC)cc1.CCC
InChIInChI=1S/C16H22O4.C4H6O2.C3H8/c1-12(9-17)13(2)20-11-15(10-18-3)14-5-7-16(19-4)8-6-14;1-4(2-5)3-6;1-3-2/h5-8,15,17H,1-2,9-11H2,3-4H3;2,6H,1,3H2;3H2,1-2H3
InChIKeyTVDHNPFVUGDKDW-UHFFFAOYSA-N
XLogP3.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
CID 142282317
[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
CID 15668336
4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate
CID 23522371
3-amino-2-(4-methoxyphenyl)propan-1-ol
CID 75251632
(2S)-3-amino-2-(4-methoxyphenyl)propan-1-ol
CID 46911827
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
1-methoxy-4-[1-[2-(4-methoxyphenyl)butoxy]butan-2-yl]benzene
CID 139824565
(2S)-2-(4-methoxyphenyl)butan-1-amine
CID 15215732
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
ethane;1-hex-5-en-3-yl-4-methoxybenzene
CID 142172169
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane (CID 145411671) is 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane is C=C(C=O)CO.C=C(CO)C(=C)OCC(COC)c1ccc(OC)cc1.CCC.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane?
The InChIKey is TVDHNPFVUGDKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C4H6O2.C3H8/c1-12(9-17)13(2)20-11-15(10-18-3)14-5-7-16(19-4)8-6-14;1-4(2-5)3-6;1-3-2/h5-8,15,17H,1-2,9-11H2,3-4H3;2,6H,1,3H2;3H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane?
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane has a molecular weight of 408.54 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane is sourced from PubChem (CID 145411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).