2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane

C25H50O5 — CID 150630689

IUPAC2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H50O5/c1-8-9-10-11-12-13-15-23(16-14-17-26-18-24-19-27-24)25(28-20(2)3,29-21(4)5)30-22(6)7/h20-24H,8-19H2,1-7H3
InChIKeyIXUYURKVFANPPC-UHFFFAOYSA-N
MW430.67 g/mol
LogP6.48
Rot. Bonds20

About 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane

2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane (PubChem CID 150630689) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
PubChem CID150630689
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Name2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H50O5/c1-8-9-10-11-12-13-15-23(16-14-17-26-18-24-19-27-24)25(28-20(2)3,29-21(4)5)30-22(6)7/h20-24H,8-19H2,1-7H3
InChIKeyIXUYURKVFANPPC-UHFFFAOYSA-N
XLogP6.48
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane 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

2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(pentoxymethyl)oxirane
CID 160890113
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane?
The IUPAC name of 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane (CID 150630689) is 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane.
What is the SMILES notation for 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane?
The canonical SMILES for 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane is CCCCCCCCC(CCCOCC1CO1)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane?
The InChIKey is IXUYURKVFANPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5/c1-8-9-10-11-12-13-15-23(16-14-17-26-18-24-19-27-24)25(28-20(2)3,29-21(4)5)30-22(6)7/h20-24H,8-19H2,1-7H3.
What are the key properties of 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane?
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane has a molecular weight of 430.67 g/mol, XLogP of 6.48, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane is sourced from PubChem (CID 150630689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).