methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate

C16H18O3 — CID 155772709

IUPACmethyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate
SMILESCCCC#Cc1cc(C)c(C)cc1C(=O)C(=O)OC
InChIInChI=1S/C16H18O3/c1-5-6-7-8-13-9-11(2)12(3)10-14(13)15(17)16(18)19-4/h9-10H,5-6H2,1-4H3
InChIKeyZQAZSSHHQPTOKR-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate

methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate (PubChem CID 155772709) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate
PubChem CID155772709
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate
SMILESCCCC#Cc1cc(C)c(C)cc1C(=O)C(=O)OC
InChIInChI=1S/C16H18O3/c1-5-6-7-8-13-9-11(2)12(3)10-14(13)15(17)16(18)19-4/h9-10H,5-6H2,1-4H3
InChIKeyZQAZSSHHQPTOKR-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenylglyoxalate
CID 84835
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
Ethyl 2-(4-methylphenyl)-2-oxoacetate
CID 2736443
2-(4-Methylphenyl)-2-oxoethyl phenylacetate
CID 789326
Sodium 3,4-dimethylphenylglyoxylate
CID 23664290
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
methyl 2-(3-benzoylphenyl)(311C)propanoate
CID 46218266
Ethyl 4-phenylbenzoylformate
CID 80389
Mesitylglyoxylic acid
CID 3861678
Acetylsalvipisone
CID 102066549
Ethyl mesitylglyoxylate
CID 2736481
2-(Biphenyl-4-yl)-2-oxoethyl acetate
CID 219960

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate (CID 155772709) is methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate is CCCC#Cc1cc(C)c(C)cc1C(=O)C(=O)OC.
What is the InChIKey of methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate?
The InChIKey is ZQAZSSHHQPTOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-5-6-7-8-13-9-11(2)12(3)10-14(13)15(17)16(18)19-4/h9-10H,5-6H2,1-4H3.
What are the key properties of methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate?
methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate has a molecular weight of 258.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate is sourced from PubChem (CID 155772709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).