2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde

C20H27NO4 — CID 142936122

IUPAC2-[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(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1
InChIInChI=1S/C20H27NO4/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/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3/b14-11+,17-6+
InChIKeyKGQPTQQABMHECF-LFZPFOLCSA-N
MW345.44 g/mol
LogP4.68
Rot. Bonds8

About 2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde

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 142936122) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 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 Name2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
PubChem CID142936122
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[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(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1
InChIInChI=1S/C20H27NO4/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/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3/b14-11+,17-6+
InChIKeyKGQPTQQABMHECF-LFZPFOLCSA-N
XLogP4.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.68
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'}

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Related Compounds

5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal
CID 142936496
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936492
1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
CID 69243464
prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate
CID 89300637
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-(3-sulfanyloxycyclohexyl)acetaldehyde
CID 142936534
[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] acetate
CID 58763400
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
2-methyl-2-[[3-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 73031542

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(O)\C=C(/C)c1nc(COC2CCCC(CC=O)C2)c(C)o1.
What is the InChIKey of 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 KGQPTQQABMHECF-LFZPFOLCSA-N. The full InChI is InChI=1S/C20H27NO4/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/h4,6,10-11,16,18,23H,1,5,7-9,12-13H2,2-3H3/b14-11+,17-6+.
What are the key properties of 2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde?
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 345.44 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142936122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).