2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane

C34H50O6 — CID 150000621

IUPAC2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(CCCOCC1CO1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H50O6/c1-2-3-4-5-6-9-16-29(17-14-23-35-25-32-27-37-32)34(39-30-18-10-7-11-19-30,40-31-20-12-8-13-21-31)22-15-24-36-26-33-28-38-33/h7-8,10-13,18-21,29,32-33H,2-6,9,14-17,22-28H2,1H3
InChIKeyDBFAQPKXCWDZNP-UHFFFAOYSA-N
MW554.77 g/mol
LogP7.60
Rot. Bonds24

About 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane

2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane (PubChem CID 150000621) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane
PubChem CID150000621
Molecular FormulaC34H50O6
Molecular Weight554.77 g/mol
Exact Mass554.36
IUPAC Name2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane
SMILESCCCCCCCCC(CCCOCC1CO1)C(CCCOCC1CO1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H50O6/c1-2-3-4-5-6-9-16-29(17-14-23-35-25-32-27-37-32)34(39-30-18-10-7-11-19-30,40-31-20-12-8-13-21-31)22-15-24-36-26-33-28-38-33/h7-8,10-13,18-21,29,32-33H,2-6,9,14-17,22-28H2,1H3
InChIKeyDBFAQPKXCWDZNP-UHFFFAOYSA-N
XLogP7.60
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane with MolForge

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Related Compounds

2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
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-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
CID 151612559
2-(pentoxymethyl)oxirane
CID 160890113
dibutoxy-[3-(oxiran-2-ylmethoxy)propyl]-phenylsilane
CID 139765356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane?
The IUPAC name of 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane (CID 150000621) is 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane.
What is the SMILES notation for 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane?
The canonical SMILES for 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane is CCCCCCCCC(CCCOCC1CO1)C(CCCOCC1CO1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane?
The InChIKey is DBFAQPKXCWDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6/c1-2-3-4-5-6-9-16-29(17-14-23-35-25-32-27-37-32)34(39-30-18-10-7-11-19-30,40-31-20-12-8-13-21-31)22-15-24-36-26-33-28-38-33/h7-8,10-13,18-21,29,32-33H,2-6,9,14-17,22-28H2,1H3.
What are the key properties of 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane?
2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane has a molecular weight of 554.77 g/mol, XLogP of 7.60, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane is sourced from PubChem (CID 150000621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).