butyl 3-(3H-inden-1-yl)propanoate

C16H20O2 — CID 22758162

IUPACbutyl 3-(3H-inden-1-yl)propanoate
SMILESCCCCOC(=O)CCC1=CCc2ccccc21
InChIInChI=1S/C16H20O2/c1-2-3-12-18-16(17)11-10-14-9-8-13-6-4-5-7-15(13)14/h4-7,9H,2-3,8,10-12H2,1H3
InChIKeyUCOUULSHKBQRKD-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.75
Rot. Bonds6

About butyl 3-(3H-inden-1-yl)propanoate

butyl 3-(3H-inden-1-yl)propanoate (PubChem CID 22758162) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 3-(3H-inden-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3H-inden-1-yl)propanoate
PubChem CID22758162
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namebutyl 3-(3H-inden-1-yl)propanoate
SMILESCCCCOC(=O)CCC1=CCc2ccccc21
InChIInChI=1S/C16H20O2/c1-2-3-12-18-16(17)11-10-14-9-8-13-6-4-5-7-15(13)14/h4-7,9H,2-3,8,10-12H2,1H3
InChIKeyUCOUULSHKBQRKD-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
butyl 3-[2-(methoxymethyl)phenyl]propanoate
CID 101190303
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
acetic acid;3H-inden-1-ylmethanol
CID 71363289
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
4-phenylbutyl butanoate
CID 59678642
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3H-inden-1-yl)propanoate?
The IUPAC name of butyl 3-(3H-inden-1-yl)propanoate (CID 22758162) is butyl 3-(3H-inden-1-yl)propanoate.
What is the SMILES notation for butyl 3-(3H-inden-1-yl)propanoate?
The canonical SMILES for butyl 3-(3H-inden-1-yl)propanoate is CCCCOC(=O)CCC1=CCc2ccccc21.
What is the InChIKey of butyl 3-(3H-inden-1-yl)propanoate?
The InChIKey is UCOUULSHKBQRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-12-18-16(17)11-10-14-9-8-13-6-4-5-7-15(13)14/h4-7,9H,2-3,8,10-12H2,1H3.
What are the key properties of butyl 3-(3H-inden-1-yl)propanoate?
butyl 3-(3H-inden-1-yl)propanoate has a molecular weight of 244.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3H-inden-1-yl)propanoate is sourced from PubChem (CID 22758162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).