3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal

C12H16O3 — CID 90915422

IUPAC3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal
SMILESC=CC=C(OC)C(C=O)=C(OC)C(=C)C
InChIInChI=1S/C12H16O3/c1-6-7-11(14-4)10(8-13)12(15-5)9(2)3/h6-8H,1-2H2,3-5H3
InChIKeyYROJNNHRZBFYKI-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds6

About 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal

3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal (PubChem CID 90915422) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal.

Molecular Properties

Compound Name3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal
PubChem CID90915422
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal
SMILESC=CC=C(OC)C(C=O)=C(OC)C(=C)C
InChIInChI=1S/C12H16O3/c1-6-7-11(14-4)10(8-13)12(15-5)9(2)3/h6-8H,1-2H2,3-5H3
InChIKeyYROJNNHRZBFYKI-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
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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Related Compounds

Cladobotrin II
CID 10058877
4-Methoxy-5-methyl-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
CID 85106894
Multiforisin B
CID 10355536
(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
2-Ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 91474359
(E,2E)-2-ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 132125655
2,2-Dimethyl-2h-pyran-5-carbaldehyde
CID 14116468
Ethoxy-3-methyl-2-oxo-6-(1-propenyl)-2h-pyran-5-carboxaldehyde
CID 129687220
2-(Ethoxymethyl)-3-ethoxypent-2-enal
CID 129810433
Multiforisin E
CID 11776334
4-Methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
CID 73096862
(5-Formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate
CID 85119856

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal?
The IUPAC name of 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal (CID 90915422) is 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal.
What is the SMILES notation for 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal?
The canonical SMILES for 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal is C=CC=C(OC)C(C=O)=C(OC)C(=C)C.
What is the InChIKey of 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal?
The InChIKey is YROJNNHRZBFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7-11(14-4)10(8-13)12(15-5)9(2)3/h6-8H,1-2H2,3-5H3.
What are the key properties of 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal?
3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal has a molecular weight of 208.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-methoxy-2-methylprop-2-enylidene)hexa-3,5-dienal is sourced from PubChem (CID 90915422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).