ethyl 3-cyclopropylbutanoate

C9H16O2 — CID 47078610

IUPACethyl 3-cyclopropylbutanoate
SMILESCCOC(=O)CC(C)C1CC1
InChIInChI=1S/C9H16O2/c1-3-11-9(10)6-7(2)8-4-5-8/h7-8H,3-6H2,1-2H3
InChIKeyCVRQCGYPBLGALF-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-cyclopropylbutanoate

ethyl 3-cyclopropylbutanoate (PubChem CID 47078610) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 3-cyclopropylbutanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropylbutanoate
PubChem CID47078610
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 3-cyclopropylbutanoate
SMILESCCOC(=O)CC(C)C1CC1
InChIInChI=1S/C9H16O2/c1-3-11-9(10)6-7(2)8-4-5-8/h7-8H,3-6H2,1-2H3
InChIKeyCVRQCGYPBLGALF-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
CID 169159887
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 2-[cyclopropyl(hydroxy)methyl]-3-methylbutanoate
CID 62398594
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
1-cyclopropylethyl ethyl carbonate
CID 173016533
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
CID 64528013
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
4-cyclopentylpentanal;ethyl 4-cyclopentylpentanoate
CID 162169396
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
ethyl 2-[4-[(R)-amino(cyano)methyl]cyclohexyl]acetate
CID 125472006
ethyl 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-hydroxybutanoate
CID 103251512
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropylbutanoate?
The IUPAC name of ethyl 3-cyclopropylbutanoate (CID 47078610) is ethyl 3-cyclopropylbutanoate.
What is the SMILES notation for ethyl 3-cyclopropylbutanoate?
The canonical SMILES for ethyl 3-cyclopropylbutanoate is CCOC(=O)CC(C)C1CC1.
What is the InChIKey of ethyl 3-cyclopropylbutanoate?
The InChIKey is CVRQCGYPBLGALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-11-9(10)6-7(2)8-4-5-8/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 3-cyclopropylbutanoate?
ethyl 3-cyclopropylbutanoate has a molecular weight of 156.22 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropylbutanoate is sourced from PubChem (CID 47078610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).