tris(5-methylhex-5-en-3-yl) phosphate

C21H39O4P — CID 21284662

IUPACtris(5-methylhex-5-en-3-yl) phosphate
SMILESC=C(C)CC(CC)OP(=O)(OC(CC)CC(=C)C)OC(CC)CC(=C)C
InChIInChI=1S/C21H39O4P/c1-10-19(13-16(4)5)23-26(22,24-20(11-2)14-17(6)7)25-21(12-3)15-18(8)9/h19-21H,4,6,8,10-15H2,1-3,5,7,9H3
InChIKeyPBZVUCURIQNJPN-UHFFFAOYSA-N
MW386.51 g/mol
LogP7.38
Rot. Bonds15

About tris(5-methylhex-5-en-3-yl) phosphate

tris(5-methylhex-5-en-3-yl) phosphate (PubChem CID 21284662) has the molecular formula C21H39O4P and a molecular weight of 386.51 g/mol. Its IUPAC name is tris(5-methylhex-5-en-3-yl) phosphate.

Molecular Properties

Compound Nametris(5-methylhex-5-en-3-yl) phosphate
PubChem CID21284662
Molecular FormulaC21H39O4P
Molecular Weight386.51 g/mol
Exact Mass386.26
IUPAC Nametris(5-methylhex-5-en-3-yl) phosphate
SMILESC=C(C)CC(CC)OP(=O)(OC(CC)CC(=C)C)OC(CC)CC(=C)C
InChIInChI=1S/C21H39O4P/c1-10-19(13-16(4)5)23-26(22,24-20(11-2)14-17(6)7)25-21(12-3)15-18(8)9/h19-21H,4,6,8,10-15H2,1-3,5,7,9H3
InChIKeyPBZVUCURIQNJPN-UHFFFAOYSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(5-methylhex-5-en-3-yl) phosphate?
The IUPAC name of tris(5-methylhex-5-en-3-yl) phosphate (CID 21284662) is tris(5-methylhex-5-en-3-yl) phosphate.
What is the SMILES notation for tris(5-methylhex-5-en-3-yl) phosphate?
The canonical SMILES for tris(5-methylhex-5-en-3-yl) phosphate is C=C(C)CC(CC)OP(=O)(OC(CC)CC(=C)C)OC(CC)CC(=C)C.
What is the InChIKey of tris(5-methylhex-5-en-3-yl) phosphate?
The InChIKey is PBZVUCURIQNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O4P/c1-10-19(13-16(4)5)23-26(22,24-20(11-2)14-17(6)7)25-21(12-3)15-18(8)9/h19-21H,4,6,8,10-15H2,1-3,5,7,9H3.
What are the key properties of tris(5-methylhex-5-en-3-yl) phosphate?
tris(5-methylhex-5-en-3-yl) phosphate has a molecular weight of 386.51 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methylhex-5-en-3-yl) phosphate is sourced from PubChem (CID 21284662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).