methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

C14H18O4 — CID 107684768

IUPACmethyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1ccc2c(c1)CCC2O
InChIInChI=1S/C14H18O4/c1-17-14(16)3-2-8-18-11-5-6-12-10(9-11)4-7-13(12)15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyRIANJUJOZNSXFK-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.00
Rot. Bonds5

About methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (PubChem CID 107684768) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
PubChem CID107684768
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1ccc2c(c1)CCC2O
InChIInChI=1S/C14H18O4/c1-17-14(16)3-2-8-18-11-5-6-12-10(9-11)4-7-13(12)15/h5-6,9,13,15H,2-4,7-8H2,1H3
InChIKeyRIANJUJOZNSXFK-UHFFFAOYSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate with MolForge

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Related Compounds

5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
5-(2-cyclopropylethoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684696
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
CID 107684826
5-[3-(2,2,2-trifluoroethoxy)propoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684669
(1R)-5-[2-(2-methylpropoxy)ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 114091316
N-methyl-4-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]butanamide
CID 107683326
2-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]-N-(3-methoxypropyl)propanamide
CID 107684834
5-(2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684629
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
5-but-2-ynoxy-2,3-dihydro-1H-inden-1-ol
CID 107684782
5-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrrolidin-2-one
CID 114281692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The IUPAC name of methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (CID 107684768) is methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.
What is the SMILES notation for methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The canonical SMILES for methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is COC(=O)CCCOc1ccc2c(c1)CCC2O.
What is the InChIKey of methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The InChIKey is RIANJUJOZNSXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-14(16)3-2-8-18-11-5-6-12-10(9-11)4-7-13(12)15/h5-6,9,13,15H,2-4,7-8H2,1H3.
What are the key properties of methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate has a molecular weight of 250.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is sourced from PubChem (CID 107684768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).