3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid

C15H18O4 — CID 170442750

IUPAC3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(C)(OC(=O)CC(=O)O)C1CCc2ccccc21
InChIInChI=1S/C15H18O4/c1-15(2,19-14(18)9-13(16)17)12-8-7-10-5-3-4-6-11(10)12/h3-6,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyPYEPFINQRPGFAF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.51
Rot. Bonds4

About 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid

3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid (PubChem CID 170442750) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid
PubChem CID170442750
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid
SMILESCC(C)(OC(=O)CC(=O)O)C1CCc2ccccc21
InChIInChI=1S/C15H18O4/c1-15(2,19-14(18)9-13(16)17)12-8-7-10-5-3-4-6-11(10)12/h3-6,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyPYEPFINQRPGFAF-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 113262066
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
CID 170686261
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
[(1R)-2,3-dihydro-1H-inden-1-yl]methyl acetate
CID 129405873
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
N-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]acetamide
CID 43206104
ethyl 2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 79307919
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
tert-butyl N-(5-benzyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132740

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid (CID 170442750) is 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid is CC(C)(OC(=O)CC(=O)O)C1CCc2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid?
The InChIKey is PYEPFINQRPGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,19-14(18)9-13(16)17)12-8-7-10-5-3-4-6-11(10)12/h3-6,12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid?
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 170442750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).