ethyl 2-(1-hydroxycyclopentyl)but-3-enoate

C11H18O3 — CID 10330364

IUPACethyl 2-(1-hydroxycyclopentyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCC1
InChIInChI=1S/C11H18O3/c1-3-9(10(12)14-4-2)11(13)7-5-6-8-11/h3,9,13H,1,4-8H2,2H3
InChIKeyMVDNHMDFXIKWAG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2-(1-hydroxycyclopentyl)but-3-enoate

ethyl 2-(1-hydroxycyclopentyl)but-3-enoate (PubChem CID 10330364) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(1-hydroxycyclopentyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxycyclopentyl)but-3-enoate
PubChem CID10330364
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(1-hydroxycyclopentyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCC1
InChIInChI=1S/C11H18O3/c1-3-9(10(12)14-4-2)11(13)7-5-6-8-11/h3,9,13H,1,4-8H2,2H3
InChIKeyMVDNHMDFXIKWAG-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxycyclopentyl)but-3-enoate?
The IUPAC name of ethyl 2-(1-hydroxycyclopentyl)but-3-enoate (CID 10330364) is ethyl 2-(1-hydroxycyclopentyl)but-3-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxycyclopentyl)but-3-enoate?
The canonical SMILES for ethyl 2-(1-hydroxycyclopentyl)but-3-enoate is C=CC(C(=O)OCC)C1(O)CCCC1.
What is the InChIKey of ethyl 2-(1-hydroxycyclopentyl)but-3-enoate?
The InChIKey is MVDNHMDFXIKWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-9(10(12)14-4-2)11(13)7-5-6-8-11/h3,9,13H,1,4-8H2,2H3.
What are the key properties of ethyl 2-(1-hydroxycyclopentyl)but-3-enoate?
ethyl 2-(1-hydroxycyclopentyl)but-3-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxycyclopentyl)but-3-enoate is sourced from PubChem (CID 10330364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).