trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate

C13H22O3 — CID 11042434

IUPACtrans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O
InChIInChI=1S/C13H22O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12?/m0/s1
InChIKeyJTRNAEJBIBTOII-WIKAKEFZSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds5

About trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate

trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 11042434) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID11042434
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametrans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O
InChIInChI=1S/C13H22O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12?/m0/s1
InChIKeyJTRNAEJBIBTOII-WIKAKEFZSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl 2-amino-3-hydroxycyclohexane-1-carboxylate
CID 22258605
ethyl 2,3-dichlorocyclohexane-1-carboxylate
CID 174393055
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
ethyl 3-but-3-enylcyclopentene-1-carboxylate
CID 10845499
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate (CID 11042434) is trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate is C=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O.
What is the InChIKey of trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is JTRNAEJBIBTOII-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-12,14H,1,4-9H2,2H3/t10-,11+,12?/m0/s1.
What are the key properties of trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11042434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).