dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate

C22H36O4 — CID 88636778

IUPACdodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCC(CCC)OC(=O)C1(OCC2CO2)C=CC=CC1
InChIInChI=1S/C22H36O4/c1-3-5-6-7-8-10-14-19(13-4-2)26-21(23)22(15-11-9-12-16-22)25-18-20-17-24-20/h9,11-12,15,19-20H,3-8,10,13-14,16-18H2,1-2H3
InChIKeyLHNJTDPAWQWNQM-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.12
Rot. Bonds14

About dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate

dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 88636778) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namedodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID88636778
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namedodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCC(CCC)OC(=O)C1(OCC2CO2)C=CC=CC1
InChIInChI=1S/C22H36O4/c1-3-5-6-7-8-10-14-19(13-4-2)26-21(23)22(15-11-9-12-16-22)25-18-20-17-24-20/h9,11-12,15,19-20H,3-8,10,13-14,16-18H2,1-2H3
InChIKeyLHNJTDPAWQWNQM-UHFFFAOYSA-N
XLogP5.12
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate 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 dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate (CID 88636778) is dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate is CCCCCCCCC(CCC)OC(=O)C1(OCC2CO2)C=CC=CC1.
What is the InChIKey of dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LHNJTDPAWQWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-6-7-8-10-14-19(13-4-2)26-21(23)22(15-11-9-12-16-22)25-18-20-17-24-20/h9,11-12,15,19-20H,3-8,10,13-14,16-18H2,1-2H3.
What are the key properties of dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate?
dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 1-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 88636778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).