2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde

C15H18O3 — CID 87912803

IUPAC2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde
SMILESC=C(C)C(=O)c1ccc(CCC)c(OCC=O)c1
InChIInChI=1S/C15H18O3/c1-4-5-12-6-7-13(15(17)11(2)3)10-14(12)18-9-8-16/h6-8,10H,2,4-5,9H2,1,3H3
InChIKeyJTNDOTNOEQPMNN-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.98
Rot. Bonds7

About 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde

2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde (PubChem CID 87912803) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde
PubChem CID87912803
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde
SMILESC=C(C)C(=O)c1ccc(CCC)c(OCC=O)c1
InChIInChI=1S/C15H18O3/c1-4-5-12-6-7-13(15(17)11(2)3)10-14(12)18-9-8-16/h6-8,10H,2,4-5,9H2,1,3H3
InChIKeyJTNDOTNOEQPMNN-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
1-(5-prop-1-en-2-yl-2-propylphenyl)ethanone
CID 162722129
3-methoxy-N-methyl-4-propylbenzamide
CID 155440057
(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
CID 70638662
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
2-[4-(3-ethyl-2-methylpent-1-en-3-yl)-2-methylphenoxy]acetaldehyde
CID 142923439
(3-propan-2-yl-4-propylphenyl) 2-methylprop-2-enoate
CID 150431295
3-propoxy-4-propylphenol
CID 22123839

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde?
The IUPAC name of 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde (CID 87912803) is 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde.
What is the SMILES notation for 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde?
The canonical SMILES for 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde is C=C(C)C(=O)c1ccc(CCC)c(OCC=O)c1.
What is the InChIKey of 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde?
The InChIKey is JTNDOTNOEQPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-12-6-7-13(15(17)11(2)3)10-14(12)18-9-8-16/h6-8,10H,2,4-5,9H2,1,3H3.
What are the key properties of 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde?
2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde has a molecular weight of 246.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylprop-2-enoyl)-2-propylphenoxy]acetaldehyde is sourced from PubChem (CID 87912803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).