[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate

C14H24O7P2 — CID 90678255

IUPAC[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CCC#CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H24O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b14-10+
InChIKeyHPRZFNDFSMUTCZ-GXDHUFHOSA-N
MW366.29 g/mol
LogP3.69
Rot. Bonds9

About [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate

[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate (PubChem CID 90678255) has the molecular formula C14H24O7P2 and a molecular weight of 366.29 g/mol. Its IUPAC name is [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate
PubChem CID90678255
Molecular FormulaC14H24O7P2
Molecular Weight366.29 g/mol
Exact Mass366.10
IUPAC Name[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CCC#CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H24O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b14-10+
InChIKeyHPRZFNDFSMUTCZ-GXDHUFHOSA-N
XLogP3.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate?
The IUPAC name of [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate (CID 90678255) is [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate?
The canonical SMILES for [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CCC#CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate?
The InChIKey is HPRZFNDFSMUTCZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H24O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b14-10+.
What are the key properties of [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate?
[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate has a molecular weight of 366.29 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate is sourced from PubChem (CID 90678255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).