ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal

C25H42O2 — CID 144552285

IUPACethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal
SMILESC=C/C=C(C(=C/C=C)\OC)/C(CC=O)/C(C=C)=C/C=C\C.CC.CC.CC
InChIInChI=1S/C19H24O2.3C2H6/c1-6-10-13-16(9-4)17(14-15-20)18(11-7-2)19(21-5)12-8-3;3*1-2/h6-13,15,17H,2-4,14H2,1,5H3;3*1-2H3/b10-6-,16-13+,18-11-,19-12+;;;
InChIKeyADQWGNBTXZHQHD-NORBEMERSA-N
MW374.61 g/mol
LogP7.79
Rot. Bonds10

About ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal

ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal (PubChem CID 144552285) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal.

Molecular Properties

Compound Nameethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal
PubChem CID144552285
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Nameethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal
SMILESC=C/C=C(C(=C/C=C)\OC)/C(CC=O)/C(C=C)=C/C=C\C.CC.CC.CC
InChIInChI=1S/C19H24O2.3C2H6/c1-6-10-13-16(9-4)17(14-15-20)18(11-7-2)19(21-5)12-8-3;3*1-2/h6-13,15,17H,2-4,14H2,1,5H3;3*1-2H3/b10-6-,16-13+,18-11-,19-12+;;;
InChIKeyADQWGNBTXZHQHD-NORBEMERSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal 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

3,4-Dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde
CID 89364014
3-[(3E,5E,7E,9E,11E,14E,16Z,18E)-12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl]propanal
CID 89368771
(4E,6Z)-9-methoxy-4-[1-(3-prop-2-enoxybut-3-enoxy)ethenyl]-6-prop-1-en-2-ylnona-4,6-dienal
CID 122526993
4-(4-Methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123170513
3-(12-Ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
CID 123406867
5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal
CID 139437220
ethane;(2E,4Z,6Z)-5-ethenyl-2-methoxyocta-2,4,6-triene;(2Z,4Z)-5-(methoxymethyl)-6-methylocta-2,4-diene
CID 143347928
acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145122178
ethane;(3E,5E)-3-ethenyl-5-methoxy-2-methylhepta-1,3,5-triene;3-methylbutanal;molecular hydrogen
CID 145567673
2,4-Dimethoxy-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 145607888
2-(5H-chromen-5-yl)acetaldehyde
CID 149715601
4-Butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 174754571

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal?
The IUPAC name of ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal (CID 144552285) is ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal.
What is the SMILES notation for ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal?
The canonical SMILES for ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal is C=C/C=C(C(=C/C=C)\OC)/C(CC=O)/C(C=C)=C/C=C\C.CC.CC.CC.
What is the InChIKey of ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal?
The InChIKey is ADQWGNBTXZHQHD-NORBEMERSA-N. The full InChI is InChI=1S/C19H24O2.3C2H6/c1-6-10-13-16(9-4)17(14-15-20)18(11-7-2)19(21-5)12-8-3;3*1-2/h6-13,15,17H,2-4,14H2,1,5H3;3*1-2H3/b10-6-,16-13+,18-11-,19-12+;;;.
What are the key properties of ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal?
ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal has a molecular weight of 374.61 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal is sourced from PubChem (CID 144552285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).