ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate

C14H24O3 — CID 101389444

IUPACethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate
SMILESC=C/C=C(\CCCCC)[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C14H24O3/c1-5-8-9-11-12(10-6-2)14(4,16)13(15)17-7-3/h6,10,16H,2,5,7-9,11H2,1,3-4H3/b12-10+/t14-/m1/s1
InChIKeyVVQXTNDCJDZRDM-IEZBTEQYSA-N
MW240.34 g/mol
LogP2.99
Rot. Bonds8

About ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate

ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate (PubChem CID 101389444) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate
PubChem CID101389444
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate
SMILESC=C/C=C(\CCCCC)[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C14H24O3/c1-5-8-9-11-12(10-6-2)14(4,16)13(15)17-7-3/h6,10,16H,2,5,7-9,11H2,1,3-4H3/b12-10+/t14-/m1/s1
InChIKeyVVQXTNDCJDZRDM-IEZBTEQYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate?
The IUPAC name of ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate (CID 101389444) is ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate.
What is the SMILES notation for ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate?
The canonical SMILES for ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate is C=C/C=C(\CCCCC)[C@@](C)(O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate?
The InChIKey is VVQXTNDCJDZRDM-IEZBTEQYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-8-9-11-12(10-6-2)14(4,16)13(15)17-7-3/h6,10,16H,2,5,7-9,11H2,1,3-4H3/b12-10+/t14-/m1/s1.
What are the key properties of ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate?
ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate has a molecular weight of 240.34 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3E)-2-hydroxy-2-methyl-3-prop-2-enylideneoctanoate is sourced from PubChem (CID 101389444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).