propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate

C14H26O3 — CID 87785868

IUPACpropan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C)C)C(O)C(CC)CCCC
InChIInChI=1S/C14H26O3/c1-6-8-9-12(7-2)13(15)11(5)14(16)17-10(3)4/h10,12-13,15H,5-9H2,1-4H3
InChIKeyIDNAMHHNMQCTEN-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.07
Rot. Bonds8

About propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate

propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate (PubChem CID 87785868) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namepropan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate
PubChem CID87785868
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepropan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C)C)C(O)C(CC)CCCC
InChIInChI=1S/C14H26O3/c1-6-8-9-12(7-2)13(15)11(5)14(16)17-10(3)4/h10,12-13,15H,5-9H2,1-4H3
InChIKeyIDNAMHHNMQCTEN-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The IUPAC name of propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate (CID 87785868) is propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OC(C)C)C(O)C(CC)CCCC.
What is the InChIKey of propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The InChIKey is IDNAMHHNMQCTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-8-9-12(7-2)13(15)11(5)14(16)17-10(3)4/h10,12-13,15H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate has a molecular weight of 242.36 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87785868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).