[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C18H34O7P2 — CID 10025359

IUPAC[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C18H34O7P2/c1-15(2)9-7-10-16(3)11-8-12-17(18(4,5)6)13-14-24-27(22,23)25-26(19,20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,22,23)(H2,19,20,21)/b16-11+,17-13-
InChIKeyUEAFSQXNJOKNMX-ADPXBSPTSA-N
MW424.41 g/mol
LogP5.66
Rot. Bonds11

About [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 10025359) has the molecular formula C18H34O7P2 and a molecular weight of 424.41 g/mol. Its IUPAC name is [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID10025359
Molecular FormulaC18H34O7P2
Molecular Weight424.41 g/mol
Exact Mass424.18
IUPAC Name[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C18H34O7P2/c1-15(2)9-7-10-16(3)11-8-12-17(18(4,5)6)13-14-24-27(22,23)25-26(19,20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,22,23)(H2,19,20,21)/b16-11+,17-13-
InChIKeyUEAFSQXNJOKNMX-ADPXBSPTSA-N
XLogP5.66
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 55.66
H-Bond Donors ≤ 53
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 [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 10025359) is [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)C(C)(C)C.
What is the InChIKey of [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is UEAFSQXNJOKNMX-ADPXBSPTSA-N. The full InChI is InChI=1S/C18H34O7P2/c1-15(2)9-7-10-16(3)11-8-12-17(18(4,5)6)13-14-24-27(22,23)25-26(19,20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,22,23)(H2,19,20,21)/b16-11+,17-13-.
What are the key properties of [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 424.41 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10025359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).