1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate

C41H68O5 — CID 154640836

IUPAC1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OCCC1CO1
InChIInChI=1S/C41H68O5/c1-33(39(42)44-31-30-38-32-45-38)34(2)40(43)46-41(35-24-18-12-6-3-7-13-19-25-35,36-26-20-14-8-4-9-15-21-27-36)37-28-22-16-10-5-11-17-23-29-37/h35-38H,1-32H2
InChIKeyKLKNQJMPPFPQOZ-UHFFFAOYSA-N
MW640.99 g/mol
LogP11.14
Rot. Bonds10

About 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate

1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate (PubChem CID 154640836) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate.

Molecular Properties

Compound Name1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate
PubChem CID154640836
Molecular FormulaC41H68O5
Molecular Weight640.99 g/mol
Exact Mass640.51
IUPAC Name1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OCCC1CO1
InChIInChI=1S/C41H68O5/c1-33(39(42)44-31-30-38-32-45-38)34(2)40(43)46-41(35-24-18-12-6-3-7-13-19-25-35,36-26-20-14-8-4-9-15-21-27-36)37-28-22-16-10-5-11-17-23-29-37/h35-38H,1-32H2
InChIKeyKLKNQJMPPFPQOZ-UHFFFAOYSA-N
XLogP11.14
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?
The IUPAC name of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate (CID 154640836) is 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate.
What is the SMILES notation for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?
The canonical SMILES for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate is C=C(C(=C)C(=O)OC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OCCC1CO1.
What is the InChIKey of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?
The InChIKey is KLKNQJMPPFPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5/c1-33(39(42)44-31-30-38-32-45-38)34(2)40(43)46-41(35-24-18-12-6-3-7-13-19-25-35,36-26-20-14-8-4-9-15-21-27-36)37-28-22-16-10-5-11-17-23-29-37/h35-38H,1-32H2.
What are the key properties of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?
1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate has a molecular weight of 640.99 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate is sourced from PubChem (CID 154640836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).