2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C13H20O4 — CID 174886169

IUPAC2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CC1=CCCC1)C(=O)O
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(16)10(11(14)15)8-9-6-4-5-7-9/h6,10H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyGJUUHNZCXMCSON-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.53
Rot. Bonds4

About 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 174886169) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID174886169
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CC1=CCCC1)C(=O)O
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(16)10(11(14)15)8-9-6-4-5-7-9/h6,10H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyGJUUHNZCXMCSON-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
CID 170129188
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
1-(cyclopenten-1-yl)-3,3-dimethylbutan-2-one
CID 130840952
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69261694
tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
CID 163455770
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 174886169) is 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(CC1=CCCC1)C(=O)O.
What is the InChIKey of 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is GJUUHNZCXMCSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-12(16)10(11(14)15)8-9-6-4-5-7-9/h6,10H,4-5,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 174886169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).