propyl 2-octoxyprop-2-enoate

C14H26O3 — CID 139651501

IUPACpropyl 2-octoxyprop-2-enoate
SMILESC=C(OCCCCCCCC)C(=O)OCCC
InChIInChI=1S/C14H26O3/c1-4-6-7-8-9-10-12-16-13(3)14(15)17-11-5-2/h3-12H2,1-2H3
InChIKeyGCULNVCPAJMHPJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.83
Rot. Bonds11

About propyl 2-octoxyprop-2-enoate

propyl 2-octoxyprop-2-enoate (PubChem CID 139651501) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is propyl 2-octoxyprop-2-enoate.

Molecular Properties

Compound Namepropyl 2-octoxyprop-2-enoate
PubChem CID139651501
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepropyl 2-octoxyprop-2-enoate
SMILESC=C(OCCCCCCCC)C(=O)OCCC
InChIInChI=1S/C14H26O3/c1-4-6-7-8-9-10-12-16-13(3)14(15)17-11-5-2/h3-12H2,1-2H3
InChIKeyGCULNVCPAJMHPJ-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl 2-octoxyprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

hexyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 87769838
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate
CID 87894967
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
ditridecyl oxalate
CID 18377796
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
tetradecyl 2-chloroprop-2-enoate
CID 54118378
methane;nonyl 2-methylprop-2-enoate
CID 174847930

Frequently Asked Questions

What is the IUPAC name of propyl 2-octoxyprop-2-enoate?
The IUPAC name of propyl 2-octoxyprop-2-enoate (CID 139651501) is propyl 2-octoxyprop-2-enoate.
What is the SMILES notation for propyl 2-octoxyprop-2-enoate?
The canonical SMILES for propyl 2-octoxyprop-2-enoate is C=C(OCCCCCCCC)C(=O)OCCC.
What is the InChIKey of propyl 2-octoxyprop-2-enoate?
The InChIKey is GCULNVCPAJMHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-6-7-8-9-10-12-16-13(3)14(15)17-11-5-2/h3-12H2,1-2H3.
What are the key properties of propyl 2-octoxyprop-2-enoate?
propyl 2-octoxyprop-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-octoxyprop-2-enoate is sourced from PubChem (CID 139651501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).