methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate

C21H32O3 — CID 57180867

IUPACmethyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1OCC(C)CCCC(C)CC
InChIInChI=1S/C21H32O3/c1-6-16(3)11-10-12-17(4)15-24-20-14-9-8-13-19(20)18(7-2)21(22)23-5/h7-9,13-14,16-17H,6,10-12,15H2,1-5H3
InChIKeyMXODVRRMHKXNHL-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.49
Rot. Bonds10

About methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate

methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate (PubChem CID 57180867) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate
PubChem CID57180867
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1OCC(C)CCCC(C)CC
InChIInChI=1S/C21H32O3/c1-6-16(3)11-10-12-17(4)15-24-20-14-9-8-13-19(20)18(7-2)21(22)23-5/h7-9,13-14,16-17H,6,10-12,15H2,1-5H3
InChIKeyMXODVRRMHKXNHL-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 62266405
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[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
CID 57282242
2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
N-[[2-(2-methylpentoxy)phenyl]methyl]ethanamine
CID 62265523
2-[(2R)-3-hydroxy-2-methylpropoxy]benzamide
CID 154452638
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
CID 174954511
CID 174954511
methyl 4-(2-methylbutoxy)pyridine-3-carboxylate
CID 132587596
2-ethoxy-N-[(2R)-pentan-2-yl]benzamide
CID 1234495
2-chloro-6-(2-methylbutoxy)benzaldehyde
CID 62104198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate?
The IUPAC name of methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate (CID 57180867) is methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate.
What is the SMILES notation for methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate?
The canonical SMILES for methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate is CC=C(C(=O)OC)c1ccccc1OCC(C)CCCC(C)CC.
What is the InChIKey of methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate?
The InChIKey is MXODVRRMHKXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-16(3)11-10-12-17(4)15-24-20-14-9-8-13-19(20)18(7-2)21(22)23-5/h7-9,13-14,16-17H,6,10-12,15H2,1-5H3.
What are the key properties of methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate?
methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,6-dimethyloctoxy)phenyl]but-2-enoate is sourced from PubChem (CID 57180867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).