methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

C12H22O3 — CID 87776681

IUPACmethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)C(CC)CCCC
InChIInChI=1S/C12H22O3/c1-5-7-8-10(6-2)11(13)9(3)12(14)15-4/h10-11,13H,3,5-8H2,1-2,4H3
InChIKeySCYIQBBFOFHOTP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (PubChem CID 87776681) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
PubChem CID87776681
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)C(CC)CCCC
InChIInChI=1S/C12H22O3/c1-5-7-8-10(6-2)11(13)9(3)12(14)15-4/h10-11,13H,3,5-8H2,1-2,4H3
InChIKeySCYIQBBFOFHOTP-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The IUPAC name of methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (CID 87776681) is methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OC)C(O)C(CC)CCCC.
What is the InChIKey of methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The InChIKey is SCYIQBBFOFHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-10(6-2)11(13)9(3)12(14)15-4/h10-11,13H,3,5-8H2,1-2,4H3.
What are the key properties of methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87776681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).