2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid

C14H14O4 — CID 114899644

IUPAC2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
SMILESCOC(=O)C(C)(CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-14(12(15)16,13(17)18-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,15,16)
InChIKeyPRFZUVGHSUDNFD-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.69
Rot. Bonds3

About 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid

2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid (PubChem CID 114899644) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
PubChem CID114899644
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
SMILESCOC(=O)C(C)(CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-14(12(15)16,13(17)18-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,15,16)
InChIKeyPRFZUVGHSUDNFD-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 102296955
dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 53483376
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
CID 79788692

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid (CID 114899644) is 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid is COC(=O)C(C)(CC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid?
The InChIKey is PRFZUVGHSUDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-14(12(15)16,13(17)18-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid?
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 114899644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).