methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

C27H45O5P — CID 58856269

IUPACmethyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
SMILESCCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)OC1
InChIInChI=1S/C27H45O5P/c1-10-12-15-27(11-2)18-30-33(31-19-27)32-24-21(25(3,4)5)16-20(13-14-23(28)29-9)17-22(24)26(6,7)8/h16-17H,10-15,18-19H2,1-9H3
InChIKeyWNWZACJQNSSAAV-UHFFFAOYSA-N
MW480.63 g/mol
LogP7.63
Rot. Bonds9

About methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (PubChem CID 58856269) has the molecular formula C27H45O5P and a molecular weight of 480.63 g/mol. Its IUPAC name is methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
PubChem CID58856269
Molecular FormulaC27H45O5P
Molecular Weight480.63 g/mol
Exact Mass480.30
IUPAC Namemethyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
SMILESCCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)OC1
InChIInChI=1S/C27H45O5P/c1-10-12-15-27(11-2)18-30-33(31-19-27)32-24-21(25(3,4)5)16-20(13-14-23(28)29-9)17-22(24)26(6,7)8/h16-17H,10-15,18-19H2,1-9H3
InChIKeyWNWZACJQNSSAAV-UHFFFAOYSA-N
XLogP7.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (CID 58856269) is methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is CCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)OC1.
What is the InChIKey of methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The InChIKey is WNWZACJQNSSAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45O5P/c1-10-12-15-27(11-2)18-30-33(31-19-27)32-24-21(25(3,4)5)16-20(13-14-23(28)29-9)17-22(24)26(6,7)8/h16-17H,10-15,18-19H2,1-9H3.
What are the key properties of methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate has a molecular weight of 480.63 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-ditert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 58856269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).