Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate

C13H20O3 — CID 101557424

IUPACethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate
SMILESCCOC(=O)C(=C=C)C(C1CCCCC1)O
InChIInChI=1S/C13H20O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h10,12,14H,1,4-9H2,2H3
InChIKeyGEOYQGRQMZRKLM-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.20
Rot. Bonds5

About Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate

Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate (PubChem CID 101557424) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate.

Molecular Properties

Compound NameEthyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate
PubChem CID101557424
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate
SMILESCCOC(=O)C(=C=C)C(C1CCCCC1)O
InChIInChI=1S/C13H20O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h10,12,14H,1,4-9H2,2H3
InChIKeyGEOYQGRQMZRKLM-UHFFFAOYSA-N
XLogP2.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity284

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11823822
Methyl 3-hydroxy-2-methylideneoctanoate
CID 10976204
Methyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 10997974
Methyl 3-hydroxy-2-methyleneheptanoate
CID 11789673
Methyl 2-ethenylidene-3-hydroxyoctanoate
CID 16742714
7-Hydroxy-6-((penta-1,4-dien-3-yloxy)carbonyl)non-8-enoic acid
CID 71528000
methyl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 101410741
Methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
CID 102177746
Nonanoic acid, 3-hydroxy-2-methylene-, methyl ester
CID 11171640
Methyl 3-hydroxy-2-methylidenedecanoate
CID 11424438
Methyl 3-hydroxy-2-methylidenedodecanoate
CID 71374647

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate?
The IUPAC name of Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate (CID 101557424) is ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate.
What is the SMILES notation for Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate?
The canonical SMILES for Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate is CCOC(=O)C(=C=C)C(C1CCCCC1)O.
What is the InChIKey of Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate?
The InChIKey is GEOYQGRQMZRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h10,12,14H,1,4-9H2,2H3.
What are the key properties of Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate?
Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate is sourced from PubChem (CID 101557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).