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

C24H35NO4 — CID 142936121

IUPACacetylene;ethane;2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
SMILESC#C.C=C/C=C(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1.CC
InChIInChI=1S/C20H27NO4.C2H6.C2H2/c1-4-6-17(23)11-14(2)20-21-19(15(3)25-20)13-24-18-8-5-7-16(12-18)9-10-22;2*1-2/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3;1-2H3;1-2H/b14-11+,17-6+;;
InChIKeyCXGQNTXUPPPXIH-UAGFNBJGSA-N
MW401.55 g/mol
LogP5.95
Rot. Bonds8

About 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

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 (PubChem CID 142936121) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;ethane;2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
PubChem CID142936121
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Nameacetylene;ethane;2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
SMILESC#C.C=C/C=C(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1.CC
InChIInChI=1S/C20H27NO4.C2H6.C2H2/c1-4-6-17(23)11-14(2)20-21-19(15(3)25-20)13-24-18-8-5-7-16(12-18)9-10-22;2*1-2/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3;1-2H3;1-2H/b14-11+,17-6+;;
InChIKeyCXGQNTXUPPPXIH-UAGFNBJGSA-N
XLogP5.95
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C=C/C=C(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1.CC.
What is the InChIKey of 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?
The InChIKey is CXGQNTXUPPPXIH-UAGFNBJGSA-N. The full InChI is InChI=1S/C20H27NO4.C2H6.C2H2/c1-4-6-17(23)11-14(2)20-21-19(15(3)25-20)13-24-18-8-5-7-16(12-18)9-10-22;2*1-2/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3;1-2H3;1-2H/b14-11+,17-6+;;.
What are the key properties of 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?
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 has a molecular weight of 401.55 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142936121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).