methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate

C13H20O3 — CID 143238693

IUPACmethyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(CCC1C=CCCC1)=C(/C)O
InChIInChI=1S/C13H20O3/c1-10(14)12(13(15)16-2)9-8-11-6-4-3-5-7-11/h4,6,11,14H,3,5,7-9H2,1-2H3/b12-10-
InChIKeyZQMUZNVVJGQITE-BENRWUELSA-N
MW224.30 g/mol
LogP3.13
Rot. Bonds4

About methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate

methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate (PubChem CID 143238693) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate
PubChem CID143238693
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(CCC1C=CCCC1)=C(/C)O
InChIInChI=1S/C13H20O3/c1-10(14)12(13(15)16-2)9-8-11-6-4-3-5-7-11/h4,6,11,14H,3,5,7-9H2,1-2H3/b12-10-
InChIKeyZQMUZNVVJGQITE-BENRWUELSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate (CID 143238693) is methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate is COC(=O)/C(CCC1C=CCCC1)=C(/C)O.
What is the InChIKey of methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate?
The InChIKey is ZQMUZNVVJGQITE-BENRWUELSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(14)12(13(15)16-2)9-8-11-6-4-3-5-7-11/h4,6,11,14H,3,5,7-9H2,1-2H3/b12-10-.
What are the key properties of methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate?
methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-cyclohex-2-en-1-ylethyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 143238693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).