dimethyl 4-methyldeca-3,5-dien-5-yl phosphate

C13H25O4P — CID 54082108

IUPACdimethyl 4-methyldeca-3,5-dien-5-yl phosphate
SMILESCCC=C(C)C(=CCCCC)OP(=O)(OC)OC
InChIInChI=1S/C13H25O4P/c1-6-8-9-11-13(12(3)10-7-2)17-18(14,15-4)16-5/h10-11H,6-9H2,1-5H3
InChIKeyMNVSJRHCNAVEGB-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.83
Rot. Bonds9

About dimethyl 4-methyldeca-3,5-dien-5-yl phosphate

dimethyl 4-methyldeca-3,5-dien-5-yl phosphate (PubChem CID 54082108) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is dimethyl 4-methyldeca-3,5-dien-5-yl phosphate.

Molecular Properties

Compound Namedimethyl 4-methyldeca-3,5-dien-5-yl phosphate
PubChem CID54082108
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namedimethyl 4-methyldeca-3,5-dien-5-yl phosphate
SMILESCCC=C(C)C(=CCCCC)OP(=O)(OC)OC
InChIInChI=1S/C13H25O4P/c1-6-8-9-11-13(12(3)10-7-2)17-18(14,15-4)16-5/h10-11H,6-9H2,1-5H3
InChIKeyMNVSJRHCNAVEGB-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
Geranyl diphosphate(3-)
CID 19379894
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-(dihydrogen phosphate), (2E,6E)-
CID 10357552
Farnesyl monophosphate
CID 6440220
(2E,6E)-Farnesyl phosphate
CID 46926298
2-cis,6-trans-Farnesyl diphosphate(3-)
CID 25245621
Neryl diphosphate(3-)
CID 25245689
(2Z,6Z)-farnesyl diphosphate
CID 45479402
Geranyl phosphate
CID 5280394
[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10319260
[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10949255
(E)-2-methylgeranyl diphosphate(3-)
CID 51351721

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyldeca-3,5-dien-5-yl phosphate?
The IUPAC name of dimethyl 4-methyldeca-3,5-dien-5-yl phosphate (CID 54082108) is dimethyl 4-methyldeca-3,5-dien-5-yl phosphate.
What is the SMILES notation for dimethyl 4-methyldeca-3,5-dien-5-yl phosphate?
The canonical SMILES for dimethyl 4-methyldeca-3,5-dien-5-yl phosphate is CCC=C(C)C(=CCCCC)OP(=O)(OC)OC.
What is the InChIKey of dimethyl 4-methyldeca-3,5-dien-5-yl phosphate?
The InChIKey is MNVSJRHCNAVEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-6-8-9-11-13(12(3)10-7-2)17-18(14,15-4)16-5/h10-11H,6-9H2,1-5H3.
What are the key properties of dimethyl 4-methyldeca-3,5-dien-5-yl phosphate?
dimethyl 4-methyldeca-3,5-dien-5-yl phosphate has a molecular weight of 276.31 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyldeca-3,5-dien-5-yl phosphate is sourced from PubChem (CID 54082108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).