ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde

C25H41NO4 — CID 142936194

IUPACethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
SMILESC=C(/C=C(\C=C/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1)OC.CC.CC
InChIInChI=1S/C21H29NO4.2C2H6/c1-5-7-18(12-15(2)24-4)21-22-20(16(3)26-21)14-25-19-9-6-8-17(13-19)10-11-23;2*1-2/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3;2*1-2H3/b7-5-,18-12+;;
InChIKeyDHTATWNPSWUUCA-VHAKAEFLSA-N
MW419.61 g/mol
LogP6.82
Rot. Bonds9

About ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde

ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde (PubChem CID 142936194) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde.

Molecular Properties

Compound Nameethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
PubChem CID142936194
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
SMILESC=C(/C=C(\C=C/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1)OC.CC.CC
InChIInChI=1S/C21H29NO4.2C2H6/c1-5-7-18(12-15(2)24-4)21-22-20(16(3)26-21)14-25-19-9-6-8-17(13-19)10-11-23;2*1-2/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3;2*1-2H3/b7-5-,18-12+;;
InChIKeyDHTATWNPSWUUCA-VHAKAEFLSA-N
XLogP6.82
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde with MolForge

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Related Compounds

2,2-dimethyl-4-[3-[[5-methyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]butanoic acid
CID 142936149
4-[3-[[5-Methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol
CID 162579885
acetylene;ethane;2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936121
2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936122
2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936195

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
The IUPAC name of ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde (CID 142936194) is ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde.
What is the SMILES notation for ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
The canonical SMILES for ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde is C=C(/C=C(\C=C/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1)OC.CC.CC.
What is the InChIKey of ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
The InChIKey is DHTATWNPSWUUCA-VHAKAEFLSA-N. The full InChI is InChI=1S/C21H29NO4.2C2H6/c1-5-7-18(12-15(2)24-4)21-22-20(16(3)26-21)14-25-19-9-6-8-17(13-19)10-11-23;2*1-2/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3;2*1-2H3/b7-5-,18-12+;;.
What are the key properties of ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde has a molecular weight of 419.61 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde is sourced from PubChem (CID 142936194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).