Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate

C13H25O4P — CID 53694975

IUPACdimethyl 4-methyldeca-2,4-dien-3-yl phosphate
SMILESCCCCCC=C(C)C(=CC)OP(=O)(OC)OC
InChIInChI=1S/C13H25O4P/c1-6-8-9-10-11-12(3)13(7-2)17-18(14,15-4)16-5/h7,11H,6,8-10H2,1-5H3
InChIKeyBPWQGOSJRZPOMQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.20
Rot. Bonds9

About Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate

Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate (PubChem CID 53694975) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is dimethyl 4-methyldeca-2,4-dien-3-yl phosphate.

Molecular Properties

Compound NameDimethyl 4-methyldeca-2,4-dien-3-yl phosphate
PubChem CID53694975
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namedimethyl 4-methyldeca-2,4-dien-3-yl phosphate
SMILESCCCCCC=C(C)C(=CC)OP(=O)(OC)OC
InChIInChI=1S/C13H25O4P/c1-6-8-9-10-11-12(3)13(7-2)17-18(14,15-4)16-5/h7,11H,6,8-10H2,1-5H3
InChIKeyBPWQGOSJRZPOMQ-UHFFFAOYSA-N
XLogP4.20
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity326

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.20
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

(2E,6E)-Farnesyl phosphate
CID 46926298
[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10319260
Geranyl monophosphate
CID 52940120
(2E)-3-methylhept-2-en-1-yl dihydrogen phosphate
CID 162369722
(2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate
CID 162371061
[(2E)-3,7-dimethylocta-2,6-dienyl] diethyl phosphate
CID 11066197
3,7-Dimethylocta-2,6-dien-1-YL diethyl phosphate
CID 71400420
[(E)-3-methylhept-2-enyl] phosphono hydrogen phosphate
CID 101921831
bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 10381975
Neryl diethyl phosphate
CID 10424312
3-Butylhept-2-en-1-yl diethyl phosphate
CID 71380452
4,5-Dihydrofarnesyl diphosphate
CID 129320387

Frequently Asked Questions

What is the IUPAC name of Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate?
The IUPAC name of Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate (CID 53694975) is dimethyl 4-methyldeca-2,4-dien-3-yl phosphate.
What is the SMILES notation for Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate?
The canonical SMILES for Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate is CCCCCC=C(C)C(=CC)OP(=O)(OC)OC.
What is the InChIKey of Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate?
The InChIKey is BPWQGOSJRZPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-6-8-9-10-11-12(3)13(7-2)17-18(14,15-4)16-5/h7,11H,6,8-10H2,1-5H3.
What are the key properties of Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate?
Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate has a molecular weight of 276.31 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate is sourced from PubChem (CID 53694975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).