(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal

C12H20O4 — CID 142184691

IUPAC(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal
SMILESCOC/C(=C\C(=C/C(C)OC)CC=O)OC
InChIInChI=1S/C12H20O4/c1-10(15-3)7-11(5-6-13)8-12(16-4)9-14-2/h6-8,10H,5,9H2,1-4H3/b11-7-,12-8+
InChIKeyITOYVCWUJPIMEG-NTLHZVPKSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds8

About (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal

(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal (PubChem CID 142184691) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal.

Molecular Properties

Compound Name(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal
PubChem CID142184691
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal
SMILESCOC/C(=C\C(=C/C(C)OC)CC=O)OC
InChIInChI=1S/C12H20O4/c1-10(15-3)7-11(5-6-13)8-12(16-4)9-14-2/h6-8,10H,5,9H2,1-4H3/b11-7-,12-8+
InChIKeyITOYVCWUJPIMEG-NTLHZVPKSA-N
XLogP1.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
(E)-5-methoxy-3-methylhept-3-enal
CID 87291849
(3E,5Z)-4,5,6-trimethoxy-2-methylidenehepta-3,5-dienal
CID 89070104
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
CID 89070122
5-Methoxy-3-methylhept-3-enal
CID 91411089
4-(6-Ethyl-4-methoxycyclohexa-1,5-dien-1-yl)oxybutanal
CID 129295796
(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
CID 143384193
3,4-Dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane
CID 145074684
(3E)-4,5-dimethoxy-2-methylidenehexa-3,5-dienal
CID 145659858
3-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]-2,5,7-trimethylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 169607406
2-Pyrano[3,2-b]pyran-3-ylacetaldehyde
CID 175732586
3,4,5-Trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
CID 143198208

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal?
The IUPAC name of (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal (CID 142184691) is (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal.
What is the SMILES notation for (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal?
The canonical SMILES for (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal is COC/C(=C\C(=C/C(C)OC)CC=O)OC.
What is the InChIKey of (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal?
The InChIKey is ITOYVCWUJPIMEG-NTLHZVPKSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(15-3)7-11(5-6-13)8-12(16-4)9-14-2/h6-8,10H,5,9H2,1-4H3/b11-7-,12-8+.
What are the key properties of (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal?
(Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal has a molecular weight of 228.29 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(E)-2,3-dimethoxyprop-1-enyl]-5-methoxyhex-3-enal is sourced from PubChem (CID 142184691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).