butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate

C15H26O2 — CID 166064216

IUPACbutyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate
SMILESCCCCOC(=O)C(C)C1=CC(C(C)C)CC1
InChIInChI=1S/C15H26O2/c1-5-6-9-17-15(16)12(4)14-8-7-13(10-14)11(2)3/h10-13H,5-9H2,1-4H3
InChIKeyNQXXSCUIYROGOQ-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds6

About butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate

butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate (PubChem CID 166064216) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate
PubChem CID166064216
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Namebutyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate
SMILESCCCCOC(=O)C(C)C1=CC(C(C)C)CC1
InChIInChI=1S/C15H26O2/c1-5-6-9-17-15(16)12(4)14-8-7-13(10-14)11(2)3/h10-13H,5-9H2,1-4H3
InChIKeyNQXXSCUIYROGOQ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylpropanoate;2-methylpropane
CID 157176975
pentyl (2S)-2-phenylpropanoate
CID 70845237
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
butyl 2-hydroxypropanoate;cyclohexanone
CID 163741841
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
butyl 2-(azetidin-3-yl)propanoate
CID 116682648
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
butyl 2-acetyl-3-oxobutanoate
CID 4571459

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate?
The IUPAC name of butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate (CID 166064216) is butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate.
What is the SMILES notation for butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate?
The canonical SMILES for butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate is CCCCOC(=O)C(C)C1=CC(C(C)C)CC1.
What is the InChIKey of butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate?
The InChIKey is NQXXSCUIYROGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-9-17-15(16)12(4)14-8-7-13(10-14)11(2)3/h10-13H,5-9H2,1-4H3.
What are the key properties of butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate?
butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate is sourced from PubChem (CID 166064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).