(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate

C23H25O7P — CID 139899071

IUPAC(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
SMILESC=C(C)C(=O)C(C)C(O)(OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C23H25O7P/c1-16(2)21(24)18(5)23(26,22(25)17(3)4)30-31(27,28-19-12-8-6-9-13-19)29-20-14-10-7-11-15-20/h6-15,18,26H,1,3H2,2,4-5H3
InChIKeyPHAXKCFAPZWXSU-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.88
Rot. Bonds11

About (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate

(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate (PubChem CID 139899071) has the molecular formula C23H25O7P and a molecular weight of 444.42 g/mol. Its IUPAC name is (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate.

Molecular Properties

Compound Name(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
PubChem CID139899071
Molecular FormulaC23H25O7P
Molecular Weight444.42 g/mol
Exact Mass444.13
IUPAC Name(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
SMILESC=C(C)C(=O)C(C)C(O)(OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C23H25O7P/c1-16(2)21(24)18(5)23(26,22(25)17(3)4)30-31(27,28-19-12-8-6-9-13-19)29-20-14-10-7-11-15-20/h6-15,18,26H,1,3H2,2,4-5H3
InChIKeyPHAXKCFAPZWXSU-UHFFFAOYSA-N
XLogP4.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methylpropane;triphenyl phosphate
CID 91193965
(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate
CID 140579129
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
bis(ethenyl) phenyl phosphate
CID 22119346
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
3-[3-(2-methylprop-2-enoyloxy)propoxy-phenoxyphosphoryl]oxypropyl 2-methylprop-2-enoate
CID 161139051
ethenyl methyl phenyl phosphate
CID 11593721
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
8-[8-(2-methylprop-2-enoyloxy)octoxy-phenoxyphosphoryl]oxyoctyl 2-methylprop-2-enoate
CID 158144102
3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione
CID 20683854
tris(4-phenoxyphenyl) phosphate
CID 70576220

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate?
The IUPAC name of (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate (CID 139899071) is (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate.
What is the SMILES notation for (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate?
The canonical SMILES for (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate is C=C(C)C(=O)C(C)C(O)(OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)C(=C)C.
What is the InChIKey of (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate?
The InChIKey is PHAXKCFAPZWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O7P/c1-16(2)21(24)18(5)23(26,22(25)17(3)4)30-31(27,28-19-12-8-6-9-13-19)29-20-14-10-7-11-15-20/h6-15,18,26H,1,3H2,2,4-5H3.
What are the key properties of (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate?
(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate has a molecular weight of 444.42 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate is sourced from PubChem (CID 139899071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).