ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate

C9H12O3 — CID 15542532

IUPACethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)CCC1
InChIInChI=1S/C9H12O3/c1-2-12-8(10)4-7-9(11)5-3-6-9/h11H,2-3,5-6H2,1H3
InChIKeyXHPUPCKZPXUNMO-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.47
Rot. Bonds1

About ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate

ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate (PubChem CID 15542532) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
PubChem CID15542532
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)CCC1
InChIInChI=1S/C9H12O3/c1-2-12-8(10)4-7-9(11)5-3-6-9/h11H,2-3,5-6H2,1H3
InChIKeyXHPUPCKZPXUNMO-UHFFFAOYSA-N
XLogP0.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
CID 165466389
1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one
CID 11075741
1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one
CID 10989453
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
3-(1-hydroxycyclopentyl)prop-2-ynyl acetate
CID 102086962
ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate
CID 90922063
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 3-(1-ethoxycarbonyl-3-hydroxyazetidin-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 10902282
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
ethyl 4-formyloxybut-2-ynoate
CID 134897600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate (CID 15542532) is ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate is CCOC(=O)C#CC1(O)CCC1.
What is the InChIKey of ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate?
The InChIKey is XHPUPCKZPXUNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-8(10)4-7-9(11)5-3-6-9/h11H,2-3,5-6H2,1H3.
What are the key properties of ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate?
ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate has a molecular weight of 168.19 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate is sourced from PubChem (CID 15542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).