tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate

C39H69O4P — CID 87712541

IUPACtris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate
SMILESC=C(C)CC(C)C(C(=C)C)C(CC)OP(=O)(OC(CC)C(C(=C)C)C(C)CC(=C)C)OC(CC)C(C(=C)C)C(C)CC(=C)C
InChIInChI=1S/C39H69O4P/c1-19-34(37(28(10)11)31(16)22-25(4)5)41-44(40,42-35(20-2)38(29(12)13)32(17)23-26(6)7)43-36(21-3)39(30(14)15)33(18)24-27(8)9/h31-39H,4,6,8,10,12,14,19-24H2,1-3,5,7,9,11,13,15-18H3
InChIKeyFMDNYWFQQUSOKN-UHFFFAOYSA-N
MW632.95 g/mol
LogP12.86
Rot. Bonds24

About tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate

tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate (PubChem CID 87712541) has the molecular formula C39H69O4P and a molecular weight of 632.95 g/mol. Its IUPAC name is tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate.

Molecular Properties

Compound Nametris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate
PubChem CID87712541
Molecular FormulaC39H69O4P
Molecular Weight632.95 g/mol
Exact Mass632.49
IUPAC Nametris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate
SMILESC=C(C)CC(C)C(C(=C)C)C(CC)OP(=O)(OC(CC)C(C(=C)C)C(C)CC(=C)C)OC(CC)C(C(=C)C)C(C)CC(=C)C
InChIInChI=1S/C39H69O4P/c1-19-34(37(28(10)11)31(16)22-25(4)5)41-44(40,42-35(20-2)38(29(12)13)32(17)23-26(6)7)43-36(21-3)39(30(14)15)33(18)24-27(8)9/h31-39H,4,6,8,10,12,14,19-24H2,1-3,5,7,9,11,13,15-18H3
InChIKeyFMDNYWFQQUSOKN-UHFFFAOYSA-N
XLogP12.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.95
LogP ≤ 512.86
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'}

Analyze tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate?
The IUPAC name of tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate (CID 87712541) is tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate.
What is the SMILES notation for tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate?
The canonical SMILES for tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate is C=C(C)CC(C)C(C(=C)C)C(CC)OP(=O)(OC(CC)C(C(=C)C)C(C)CC(=C)C)OC(CC)C(C(=C)C)C(C)CC(=C)C.
What is the InChIKey of tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate?
The InChIKey is FMDNYWFQQUSOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69O4P/c1-19-34(37(28(10)11)31(16)22-25(4)5)41-44(40,42-35(20-2)38(29(12)13)32(17)23-26(6)7)43-36(21-3)39(30(14)15)33(18)24-27(8)9/h31-39H,4,6,8,10,12,14,19-24H2,1-3,5,7,9,11,13,15-18H3.
What are the key properties of tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate?
tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate has a molecular weight of 632.95 g/mol, XLogP of 12.86, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate is sourced from PubChem (CID 87712541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).