cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate

C13H22O3 — CID 10775625

IUPACcis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OCC)CCCC[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-5-9-13(12(15)16-4-2)10-7-6-8-11(13)14/h3,11,14H,1,4-10H2,2H3/t11-,13+/m0/s1
InChIKeyJSTSIRVMSUMESX-WCQYABFASA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds5

About cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate

cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 10775625) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID10775625
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namecis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OCC)CCCC[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-5-9-13(12(15)16-4-2)10-7-6-8-11(13)14/h3,11,14H,1,4-10H2,2H3/t11-,13+/m0/s1
InChIKeyJSTSIRVMSUMESX-WCQYABFASA-N
XLogP2.44
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 ≤ 52.44
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

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
cis-3-Hydroxy-2-allyl-2-methylcyclohexanone
CID 11008312
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660
(2R,3S)-2-Allyl-3-hydroxy-2-methylcyclohexanone
CID 11229012
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
CID 24754786
3-Hydroxy-2,2-dimethyloct-7-enoic acid
CID 91223597

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate (CID 10775625) is cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate is C=CCC[C@@]1(C(=O)OCC)CCCC[C@@H]1O.
What is the InChIKey of cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is JSTSIRVMSUMESX-WCQYABFASA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-9-13(12(15)16-4-2)10-7-6-8-11(13)14/h3,11,14H,1,4-10H2,2H3/t11-,13+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate?
cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10775625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).