phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate

C15H26O7P2 — CID 123491980

IUPACphosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate
SMILESCC(=C=COP(=O)(O)OP(=O)(O)O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C15H26O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,12H,5-6,8,10H2,1-4H3,(H,19,20)(H2,16,17,18)
InChIKeyJDNXVVCHUSABKE-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.74
Rot. Bonds10

About phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate

phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate (PubChem CID 123491980) has the molecular formula C15H26O7P2 and a molecular weight of 380.31 g/mol. Its IUPAC name is phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate
PubChem CID123491980
Molecular FormulaC15H26O7P2
Molecular Weight380.31 g/mol
Exact Mass380.12
IUPAC Namephosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate
SMILESCC(=C=COP(=O)(O)OP(=O)(O)O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C15H26O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,12H,5-6,8,10H2,1-4H3,(H,19,20)(H2,16,17,18)
InChIKeyJDNXVVCHUSABKE-UHFFFAOYSA-N
XLogP4.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate?
The IUPAC name of phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate (CID 123491980) is phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate.
What is the SMILES notation for phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate?
The canonical SMILES for phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate is CC(=C=COP(=O)(O)OP(=O)(O)O)CCC=C(C)CCC=C(C)C.
What is the InChIKey of phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate?
The InChIKey is JDNXVVCHUSABKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,12H,5-6,8,10H2,1-4H3,(H,19,20)(H2,16,17,18).
What are the key properties of phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate?
phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate has a molecular weight of 380.31 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate is sourced from PubChem (CID 123491980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).