ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate

C13H22O3 — CID 134966650

IUPACethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OCC)[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H22O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h3,10-12,14H,1,4-9H2,2H3/t11-,12+/m1/s1
InChIKeyTZYINAIWKRIOOG-NEPJUHHUSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds5

About ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate

ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate (PubChem CID 134966650) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate
PubChem CID134966650
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OCC)[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H22O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h3,10-12,14H,1,4-9H2,2H3/t11-,12+/m1/s1
InChIKeyTZYINAIWKRIOOG-NEPJUHHUSA-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

(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
CID 124202359
(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
CID 163010343
2-Hydroxy-4-isopropenylcyclohexanecarboxylic acid
CID 11966229
Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
7-Hydroxy-6-((penta-1,4-dien-3-yloxy)carbonyl)non-8-enoic acid
CID 71528000
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
CID 45480554
Ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoate
CID 129304431
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
Cyclohexanecarboxylic acid, 2-oxo-3-(2-propenyl)-, ethyl ester
CID 11413164

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate?
The IUPAC name of ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate (CID 134966650) is ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate.
What is the SMILES notation for ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate?
The canonical SMILES for ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate is C=C[C@@H](C(=O)OCC)[C@@H](O)C1CCCCC1.
What is the InChIKey of ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate?
The InChIKey is TZYINAIWKRIOOG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h3,10-12,14H,1,4-9H2,2H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate?
ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate 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 ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate is sourced from PubChem (CID 134966650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).