(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate

C17H21O7P — CID 140579129

IUPAC(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate
SMILESC=C(C)C(=O)CCC(O)(OP(=O)(O)Oc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C17H21O7P/c1-12(2)15(18)10-11-17(20,16(19)13(3)4)24-25(21,22)23-14-8-6-5-7-9-14/h5-9,20H,1,3,10-11H2,2,4H3,(H,21,22)
InChIKeyRWOFMAFKGSGWEP-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.94
Rot. Bonds10

About (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate

(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate (PubChem CID 140579129) has the molecular formula C17H21O7P and a molecular weight of 368.32 g/mol. Its IUPAC name is (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate.

Molecular Properties

Compound Name(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate
PubChem CID140579129
Molecular FormulaC17H21O7P
Molecular Weight368.32 g/mol
Exact Mass368.10
IUPAC Name(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate
SMILESC=C(C)C(=O)CCC(O)(OP(=O)(O)Oc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C17H21O7P/c1-12(2)15(18)10-11-17(20,16(19)13(3)4)24-25(21,22)23-14-8-6-5-7-9-14/h5-9,20H,1,3,10-11H2,2,4H3,(H,21,22)
InChIKeyRWOFMAFKGSGWEP-UHFFFAOYSA-N
XLogP2.94
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
CID 20505103
(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
CID 139899071
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
chloroform;diphenyl hydrogen phosphate
CID 174899919
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate
CID 87143794

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate?
The IUPAC name of (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate (CID 140579129) is (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate.
What is the SMILES notation for (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate?
The canonical SMILES for (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate is C=C(C)C(=O)CCC(O)(OP(=O)(O)Oc1ccccc1)C(=O)C(=C)C.
What is the InChIKey of (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate?
The InChIKey is RWOFMAFKGSGWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O7P/c1-12(2)15(18)10-11-17(20,16(19)13(3)4)24-25(21,22)23-14-8-6-5-7-9-14/h5-9,20H,1,3,10-11H2,2,4H3,(H,21,22).
What are the key properties of (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate?
(4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate has a molecular weight of 368.32 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,8-dimethyl-3,7-dioxonona-1,8-dien-4-yl) phenyl hydrogen phosphate is sourced from PubChem (CID 140579129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).