7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal

C24H45O5P3 — CID 20707021

IUPAC7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal
SMILESC/C=C(\C)CCC1OC1(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(CC=O)OP
InChIInChI=1S/C24H45O5P3/c1-8-16(2)11-12-20-24(7,27-20)14-9-10-17(3)21(29-32-31)18(4)22(26)23(5,6)19(28-30)13-15-25/h8,15,17-21,32H,9-14,30-31H2,1-7H3/b16-8+
InChIKeyXKIKPZTXCALCOR-LZYBPNLTSA-N
MW506.54 g/mol
LogP6.46
Rot. Bonds17

About 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal

7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal (PubChem CID 20707021) has the molecular formula C24H45O5P3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal.

Molecular Properties

Compound Name7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal
PubChem CID20707021
Molecular FormulaC24H45O5P3
Molecular Weight506.54 g/mol
Exact Mass506.25
IUPAC Name7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal
SMILESC/C=C(\C)CCC1OC1(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(CC=O)OP
InChIInChI=1S/C24H45O5P3/c1-8-16(2)11-12-20-24(7,27-20)14-9-10-17(3)21(29-32-31)18(4)22(26)23(5,6)19(28-30)13-15-25/h8,15,17-21,32H,9-14,30-31H2,1-7H3/b16-8+
InChIKeyXKIKPZTXCALCOR-LZYBPNLTSA-N
XLogP6.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal?
The IUPAC name of 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal (CID 20707021) is 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal.
What is the SMILES notation for 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal?
The canonical SMILES for 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal is C/C=C(\C)CCC1OC1(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(CC=O)OP.
What is the InChIKey of 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal?
The InChIKey is XKIKPZTXCALCOR-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H45O5P3/c1-8-16(2)11-12-20-24(7,27-20)14-9-10-17(3)21(29-32-31)18(4)22(26)23(5,6)19(28-30)13-15-25/h8,15,17-21,32H,9-14,30-31H2,1-7H3/b16-8+.
What are the key properties of 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal?
7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal has a molecular weight of 506.54 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diphosphanyloxy)-4,4,6,8-tetramethyl-11-[2-methyl-3-[(E)-3-methylpent-3-enyl]oxiran-2-yl]-5-oxo-3-phosphanyloxyundecanal is sourced from PubChem (CID 20707021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).