(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal

C20H28O3 — CID 143384193

IUPAC(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
SMILESC=C/C=C(OC/C(C)=C/C=C(/C)C(=C)CC)\C(=C/CC=O)OC
InChIInChI=1S/C20H28O3/c1-7-10-20(19(22-6)11-9-14-21)23-15-16(3)12-13-18(5)17(4)8-2/h7,10-14H,1,4,8-9,15H2,2-3,5-6H3/b16-12+,18-13-,19-11+,20-10+
InChIKeyGCQOWCKTMQIMGX-JWEWSYBASA-N
MW316.44 g/mol
LogP5.05
Rot. Bonds11

About (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal

(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal (PubChem CID 143384193) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal.

Molecular Properties

Compound Name(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
PubChem CID143384193
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
SMILESC=C/C=C(OC/C(C)=C/C=C(/C)C(=C)CC)\C(=C/CC=O)OC
InChIInChI=1S/C20H28O3/c1-7-10-20(19(22-6)11-9-14-21)23-15-16(3)12-13-18(5)17(4)8-2/h7,10-14H,1,4,8-9,15H2,2-3,5-6H3/b16-12+,18-13-,19-11+,20-10+
InChIKeyGCQOWCKTMQIMGX-JWEWSYBASA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.05
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
(3E,5Z)-4,5,6-trimethoxy-2-methylidenehepta-3,5-dienal
CID 89070104
1-Methyl-2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene
CID 89084243
5-Methoxynona-3,5-dienal
CID 123159733
3-(2,4-Dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal
CID 123946540
(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one
CID 126607890
2-[(5E,7Z)-6-methoxy-4-methylidenedodeca-5,7-dien-3-yl]oxyacetaldehyde
CID 139566951
acetaldehyde;ethane;(3E,5Z)-4-methoxy-5-methylhepta-1,3,5-triene;prop-1-ene
CID 142062098
ethane;5-[(Z)-2-ethenylpent-1-enyl]-6-methyl-2,3-dihydro-1,4-dioxine
CID 143010385
Ethane;2-(2-methoxyethoxy)-1-methylcyclohexa-1,3-diene
CID 143791077
2-(2-Methoxyethoxy)-1-methylcyclohexa-1,3-diene
CID 143791078
4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 143859011

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal?
The IUPAC name of (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal (CID 143384193) is (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal.
What is the SMILES notation for (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal?
The canonical SMILES for (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal is C=C/C=C(OC/C(C)=C/C=C(/C)C(=C)CC)\C(=C/CC=O)OC.
What is the InChIKey of (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal?
The InChIKey is GCQOWCKTMQIMGX-JWEWSYBASA-N. The full InChI is InChI=1S/C20H28O3/c1-7-10-20(19(22-6)11-9-14-21)23-15-16(3)12-13-18(5)17(4)8-2/h7,10-14H,1,4,8-9,15H2,2-3,5-6H3/b16-12+,18-13-,19-11+,20-10+.
What are the key properties of (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal?
(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal has a molecular weight of 316.44 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal is sourced from PubChem (CID 143384193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).