(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal

C21H28O3 — CID 143601264

IUPAC(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal
SMILESC=C/C(OCC)=C(\C=C/COCC1=CC=CC(C)=CC1)CCC=O
InChIInChI=1S/C21H28O3/c1-4-21(24-5-2)20(11-7-15-22)12-8-16-23-17-19-10-6-9-18(3)13-14-19/h4,6,8-10,12-13,15H,1,5,7,11,14,16-17H2,2-3H3/b12-8-,21-20+
InChIKeyDTCMNFFMCSTIMY-ZKAWPWJCSA-N
MW328.45 g/mol
LogP4.85
Rot. Bonds11

About (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal

(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal (PubChem CID 143601264) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal.

Molecular Properties

Compound Name(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal
PubChem CID143601264
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal
SMILESC=C/C(OCC)=C(\C=C/COCC1=CC=CC(C)=CC1)CCC=O
InChIInChI=1S/C21H28O3/c1-4-21(24-5-2)20(11-7-15-22)12-8-16-23-17-19-10-6-9-18(3)13-14-19/h4,6,8-10,12-13,15H,1,5,7,11,14,16-17H2,2-3H3/b12-8-,21-20+
InChIKeyDTCMNFFMCSTIMY-ZKAWPWJCSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.85
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-Dimethyl-6-(4-methylpent-3-enyl)pyran-3-yl]acetaldehyde
CID 89853012
(4E,6Z)-9-methoxy-4-[1-(3-prop-2-enoxybut-3-enoxy)ethenyl]-6-prop-1-en-2-ylnona-4,6-dienal
CID 122526993
3-(5-Methoxycyclohepta-1,3,6-trien-1-yl)propanal
CID 129296054
2-(2-Methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143139824
(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
CID 143384193
4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 143859011
(2E,5E)-6,10-dimethyl-2-[2-(5-methylidene-2H-furan-3-yl)ethylidene]undeca-5,9-dienal
CID 144215659
ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal
CID 144552285
acetaldehyde;(3Z,7E)-8-(2-methoxyethoxy)-2,4-dimethyl-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122126
(2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal
CID 145218767
ethane;(3E,5E)-3-ethenyl-5-methoxy-2-methylhepta-1,3,5-triene;3-methylbutanal;molecular hydrogen
CID 145567673
4,5-dimethoxy-1-[(E)-prop-1-enyl]cyclohepta-1,3,5-triene;ethyl 5-oxopentanoate
CID 145687383

Frequently Asked Questions

What is the IUPAC name of (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal?
The IUPAC name of (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal (CID 143601264) is (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal.
What is the SMILES notation for (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal?
The canonical SMILES for (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal is C=C/C(OCC)=C(\C=C/COCC1=CC=CC(C)=CC1)CCC=O.
What is the InChIKey of (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal?
The InChIKey is DTCMNFFMCSTIMY-ZKAWPWJCSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-21(24-5-2)20(11-7-15-22)12-8-16-23-17-19-10-6-9-18(3)13-14-19/h4,6,8-10,12-13,15H,1,5,7,11,14,16-17H2,2-3H3/b12-8-,21-20+.
What are the key properties of (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal?
(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal has a molecular weight of 328.45 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal is sourced from PubChem (CID 143601264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).