2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane

C28H56O5 — CID 152665625

IUPAC2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane
SMILESCCCCOC(CCCCCC(CCC)CCCOCC1CO1)(OCCCC)OCCCC
InChIInChI=1S/C28H56O5/c1-5-9-21-31-28(32-22-10-6-2,33-23-11-7-3)19-14-12-13-17-26(16-8-4)18-15-20-29-24-27-25-30-27/h26-27H,5-25H2,1-4H3
InChIKeyZKLGMRMYFJTMAP-UHFFFAOYSA-N
MW472.75 g/mol
LogP7.65
Rot. Bonds26

About 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane

2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane (PubChem CID 152665625) has the molecular formula C28H56O5 and a molecular weight of 472.75 g/mol. Its IUPAC name is 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane
PubChem CID152665625
Molecular FormulaC28H56O5
Molecular Weight472.75 g/mol
Exact Mass472.41
IUPAC Name2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane
SMILESCCCCOC(CCCCCC(CCC)CCCOCC1CO1)(OCCCC)OCCCC
InChIInChI=1S/C28H56O5/c1-5-9-21-31-28(32-22-10-6-2,33-23-11-7-3)19-14-12-13-17-26(16-8-4)18-15-20-29-24-27-25-30-27/h26-27H,5-25H2,1-4H3
InChIKeyZKLGMRMYFJTMAP-UHFFFAOYSA-N
XLogP7.65
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.65
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'}

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Related Compounds

2-(3-propylheptoxymethyl)oxirane
CID 169085823
CID 166063430
CID 166063430
2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(butoxymethyl)oxirane;2-[(2-methylpropan-2-yl)oxymethyl]oxirane
CID 161498038
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689

Frequently Asked Questions

What is the IUPAC name of 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane?
The IUPAC name of 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane (CID 152665625) is 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane.
What is the SMILES notation for 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane?
The canonical SMILES for 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane is CCCCOC(CCCCCC(CCC)CCCOCC1CO1)(OCCCC)OCCCC.
What is the InChIKey of 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane?
The InChIKey is ZKLGMRMYFJTMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5/c1-5-9-21-31-28(32-22-10-6-2,33-23-11-7-3)19-14-12-13-17-26(16-8-4)18-15-20-29-24-27-25-30-27/h26-27H,5-25H2,1-4H3.
What are the key properties of 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane?
2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane has a molecular weight of 472.75 g/mol, XLogP of 7.65, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane is sourced from PubChem (CID 152665625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).