1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate

C14H22O5 — CID 154130541

IUPAC1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC1CO1)C(=O)OCCCCCC
InChIInChI=1S/C14H22O5/c1-3-4-5-6-7-17-14(16)11(2)8-13(15)19-10-12-9-18-12/h12H,2-10H2,1H3
InChIKeyRWQUMKUUTKJTRG-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds10

About 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate

1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate (PubChem CID 154130541) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate
PubChem CID154130541
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC1CO1)C(=O)OCCCCCC
InChIInChI=1S/C14H22O5/c1-3-4-5-6-7-17-14(16)11(2)8-13(15)19-10-12-9-18-12/h12H,2-10H2,1H3
InChIKeyRWQUMKUUTKJTRG-UHFFFAOYSA-N
XLogP2.00
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate 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 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate (CID 154130541) is 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC1CO1)C(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate?
The InChIKey is RWQUMKUUTKJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-4-5-6-7-17-14(16)11(2)8-13(15)19-10-12-9-18-12/h12H,2-10H2,1H3.
What are the key properties of 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate?
1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate has a molecular weight of 270.32 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 154130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).