methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate

C20H29NO3 — CID 139882777

IUPACmethyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCN(C)C(=O)C=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H29NO3/c1-4-5-6-7-8-9-15-21(2)19(22)14-13-17-11-10-12-18(16-17)20(23)24-3/h10-14,16H,4-9,15H2,1-3H3
InChIKeyIWXYNHKZDKIOHQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.31
Rot. Bonds10

About methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate

methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 139882777) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID139882777
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCCN(C)C(=O)C=Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H29NO3/c1-4-5-6-7-8-9-15-21(2)19(22)14-13-17-11-10-12-18(16-17)20(23)24-3/h10-14,16H,4-9,15H2,1-3H3
InChIKeyIWXYNHKZDKIOHQ-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
(E)-N-(5-hydroxypentyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 107202427
3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide
CID 139882818
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate (CID 139882777) is methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate is CCCCCCCCN(C)C(=O)C=Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IWXYNHKZDKIOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-5-6-7-8-9-15-21(2)19(22)14-13-17-11-10-12-18(16-17)20(23)24-3/h10-14,16H,4-9,15H2,1-3H3.
What are the key properties of methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 331.46 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 139882777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).