diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate

C12H23O4P — CID 13156808

IUPACdiethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C/C=C/C(C)C
InChIInChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-12(5)10-8-9-11(3)4/h8-11H,6-7H2,1-5H3/b9-8+,12-10+
InChIKeySMYLAVUMXGBVPS-CDKJVOIVSA-N
MW262.29 g/mol
LogP4.30
Rot. Bonds8

About diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate

diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate (PubChem CID 13156808) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate
PubChem CID13156808
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Namediethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C/C=C/C(C)C
InChIInChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-12(5)10-8-9-11(3)4/h8-11H,6-7H2,1-5H3/b9-8+,12-10+
InChIKeySMYLAVUMXGBVPS-CDKJVOIVSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
Di-ethyl cyclohexadienyl phosphate
CID 102409695
diethyl [(E)-4-methylpent-2-enyl] phosphate
CID 125476537
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
CID 178269987
CID 178269987
Mdvzwprrpolqaw-oukqbfozsa-
CID 23269857
Diethyl 5-methylidenehept-3-en-4-yl phosphate
CID 53684506
Dimethyl 2-methylpenta-1,3-dien-3-yl phosphate
CID 53968188
Diethyl 2-methylpenta-1,3-dien-3-yl phosphate
CID 54457851
diethyl [(2Z)-4-methylpenta-2,4-dien-2-yl] phosphite
CID 58067917
Diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate
CID 89251134

Frequently Asked Questions

What is the IUPAC name of diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate?
The IUPAC name of diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate (CID 13156808) is diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate.
What is the SMILES notation for diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate?
The canonical SMILES for diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate is CCOP(=O)(OCC)O/C(C)=C/C=C/C(C)C.
What is the InChIKey of diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate?
The InChIKey is SMYLAVUMXGBVPS-CDKJVOIVSA-N. The full InChI is InChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-12(5)10-8-9-11(3)4/h8-11H,6-7H2,1-5H3/b9-8+,12-10+.
What are the key properties of diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate?
diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate has a molecular weight of 262.29 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(2E,4E)-6-methylhepta-2,4-dien-2-yl] phosphate is sourced from PubChem (CID 13156808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).