2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane

C51H84O6 — CID 150457367

IUPAC2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane
SMILESCCC1(COCCCCCCCCCCCCOc2ccc(C(C)(C)c3ccc(OCCCCCCCCCCCCOCC4(CC)OC4C)cc3)cc2)OC1C
InChIInChI=1S/C51H84O6/c1-7-50(43(3)56-50)41-52-37-25-21-17-13-9-11-15-19-23-27-39-54-47-33-29-45(30-34-47)49(5,6)46-31-35-48(36-32-46)55-40-28-24-20-16-12-10-14-18-22-26-38-53-42-51(8-2)44(4)57-51/h29-36,43-44H,7-28,37-42H2,1-6H3
InChIKeyHPBHVDBLPZKQLZ-UHFFFAOYSA-N
MW793.23 g/mol
LogP13.74
Rot. Bonds36

About 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane

2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane (PubChem CID 150457367) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane.

Molecular Properties

Compound Name2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane
PubChem CID150457367
Molecular FormulaC51H84O6
Molecular Weight793.23 g/mol
Exact Mass792.63
IUPAC Name2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane
SMILESCCC1(COCCCCCCCCCCCCOc2ccc(C(C)(C)c3ccc(OCCCCCCCCCCCCOCC4(CC)OC4C)cc3)cc2)OC1C
InChIInChI=1S/C51H84O6/c1-7-50(43(3)56-50)41-52-37-25-21-17-13-9-11-15-19-23-27-39-54-47-33-29-45(30-34-47)49(5,6)46-31-35-48(36-32-46)55-40-28-24-20-16-12-10-14-18-22-26-38-53-42-51(8-2)44(4)57-51/h29-36,43-44H,7-28,37-42H2,1-6H3
InChIKeyHPBHVDBLPZKQLZ-UHFFFAOYSA-N
XLogP13.74
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.23
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane?
The IUPAC name of 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane (CID 150457367) is 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane.
What is the SMILES notation for 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane?
The canonical SMILES for 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane is CCC1(COCCCCCCCCCCCCOc2ccc(C(C)(C)c3ccc(OCCCCCCCCCCCCOCC4(CC)OC4C)cc3)cc2)OC1C.
What is the InChIKey of 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane?
The InChIKey is HPBHVDBLPZKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84O6/c1-7-50(43(3)56-50)41-52-37-25-21-17-13-9-11-15-19-23-27-39-54-47-33-29-45(30-34-47)49(5,6)46-31-35-48(36-32-46)55-40-28-24-20-16-12-10-14-18-22-26-38-53-42-51(8-2)44(4)57-51/h29-36,43-44H,7-28,37-42H2,1-6H3.
What are the key properties of 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane?
2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane has a molecular weight of 793.23 g/mol, XLogP of 13.74, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[12-[4-[2-[4-[12-[(2-ethyl-3-methyloxiran-2-yl)methoxy]dodecoxy]phenyl]propan-2-yl]phenoxy]dodecoxymethyl]-3-methyloxirane is sourced from PubChem (CID 150457367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).