4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde

C21H28O2 — CID 143859011

IUPAC4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESC=C(C)/C(=C\C=C(/CC)COC1=CC=CC(C=O)C=C1)CCC
InChIInChI=1S/C21H28O2/c1-5-8-20(17(3)4)13-11-18(6-2)16-23-21-10-7-9-19(15-22)12-14-21/h7,9-15,19H,3,5-6,8,16H2,1-2,4H3/b18-11+,20-13-
InChIKeyVWTGDPJKSPBUKR-VJFIIVNCSA-N
MW312.45 g/mol
LogP5.47
Rot. Bonds9

About 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde

4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 143859011) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID143859011
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESC=C(C)/C(=C\C=C(/CC)COC1=CC=CC(C=O)C=C1)CCC
InChIInChI=1S/C21H28O2/c1-5-8-20(17(3)4)13-11-18(6-2)16-23-21-10-7-9-19(15-22)12-14-21/h7,9-15,19H,3,5-6,8,16H2,1-2,4H3/b18-11+,20-13-
InChIKeyVWTGDPJKSPBUKR-VJFIIVNCSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-Methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143139824
2,3,4,8-Tetrahydrocyclohepta[b]pyran-8-carbaldehyde
CID 143309985
(3E,5E)-5-[(2E,4Z)-2,5-dimethyl-6-methylideneocta-2,4-dienoxy]-4-methoxyocta-3,5,7-trienal
CID 143384193
1-[1-[(2E,4Z)-4-methyl-3-[(Z)-prop-1-enyl]hepta-2,4-dien-2-yl]oxypropyl]cyclohepta-1,3,5-triene
CID 143528704
acetaldehyde;(3Z,7Z,11Z)-12-but-1-en-2-yl-2-methoxy-8,14-dimethyl-5,6,9,10-tetramethylidenepentadeca-1,3,7,11,14-pentaene;ethane
CID 145122124
acetaldehyde;(3Z,7E)-8-(2-methoxyethoxy)-2,4-dimethyl-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122126
acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
CID 145122212
(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-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
CID 146188677
5-(2-Cyclohexa-1,5-dien-1-ylethoxy)-6-methylcyclohepta-1,4,6-triene-1-carbaldehyde
CID 166670988

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde (CID 143859011) is 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde is C=C(C)/C(=C\C=C(/CC)COC1=CC=CC(C=O)C=C1)CCC.
What is the InChIKey of 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is VWTGDPJKSPBUKR-VJFIIVNCSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-8-20(17(3)4)13-11-18(6-2)16-23-21-10-7-9-19(15-22)12-14-21/h7,9-15,19H,3,5-6,8,16H2,1-2,4H3/b18-11+,20-13-.
What are the key properties of 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde?
4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 312.45 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).