propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

C14H26O3 — CID 87776726

IUPACpropyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCCC)C(O)C(CC)CCCC
InChIInChI=1S/C14H26O3/c1-5-8-9-12(7-3)13(15)11(4)14(16)17-10-6-2/h12-13,15H,4-10H2,1-3H3
InChIKeyRWXNPOAIFCXFRD-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.07
Rot. Bonds9

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

propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (PubChem CID 87776726) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namepropyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
PubChem CID87776726
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepropyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCCC)C(O)C(CC)CCCC
InChIInChI=1S/C14H26O3/c1-5-8-9-12(7-3)13(15)11(4)14(16)17-10-6-2/h12-13,15H,4-10H2,1-3H3
InChIKeyRWXNPOAIFCXFRD-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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'}

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Related Compounds

butyl 3-fluoro-2-methylidenepentanoate
CID 175124553
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
butyl 3,4-difluoro-2-methylidenebutanoate
CID 19901772
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
3-ethyl-1-propoxyheptan-2-ol
CID 115818893
1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281277
3-(dimethoxymethyl)heptane;2-methylprop-2-enamide
CID 174301489
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 20776618
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462

Frequently Asked Questions

What is the IUPAC name of propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The IUPAC name of propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (CID 87776726) is propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OCCC)C(O)C(CC)CCCC.
What is the InChIKey of propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The InChIKey is RWXNPOAIFCXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-8-9-12(7-3)13(15)11(4)14(16)17-10-6-2/h12-13,15H,4-10H2,1-3H3.
What are the key properties of propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate has a molecular weight of 242.36 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87776726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).