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

C21H29NO4 — CID 142936195

IUPAC2-[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
InChIInChI=1S/C21H29NO4/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/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3/b7-5-,18-12+
InChIKeyMHOQMSRABGLQRF-NQNXIKQBSA-N
MW359.47 g/mol
LogP4.77
Rot. Bonds9

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

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 142936195) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 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 Name2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
PubChem CID142936195
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-[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
InChIInChI=1S/C21H29NO4/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/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3/b7-5-,18-12+
InChIKeyMHOQMSRABGLQRF-NQNXIKQBSA-N
XLogP4.77
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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.
What is the InChIKey of 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 MHOQMSRABGLQRF-NQNXIKQBSA-N. The full InChI is InChI=1S/C21H29NO4/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/h5,7,11-12,17,19H,2,6,8-10,13-14H2,1,3-4H3/b7-5-,18-12+.
What are the key properties of 2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
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 359.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142936195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).