dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate

C9H17O4P — CID 11138631

IUPACdimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate
SMILESCOP(=O)(OC)O/C(C)=C\C=C(C)C
InChIInChI=1S/C9H17O4P/c1-8(2)6-7-9(3)13-14(10,11-4)12-5/h6-7H,1-5H3/b9-7-
InChIKeyAAJYRNZFMRQCFH-CLFYSBASSA-N
MW220.20 g/mol
LogP3.27
Rot. Bonds5

About dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate

dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate (PubChem CID 11138631) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate.

Molecular Properties

Compound Namedimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate
PubChem CID11138631
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Namedimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate
SMILESCOP(=O)(OC)O/C(C)=C\C=C(C)C
InChIInChI=1S/C9H17O4P/c1-8(2)6-7-9(3)13-14(10,11-4)12-5/h6-7H,1-5H3/b9-7-
InChIKeyAAJYRNZFMRQCFH-CLFYSBASSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 53.27
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 3-methylpenta-1,3-dien-2-yl phosphate
CID 53813687
Dimethyl 2-methylpenta-1,3-dien-3-yl phosphate
CID 53968188
Diethyl 2-methylpenta-1,3-dien-3-yl phosphate
CID 54457851
Diethyl penta-1,3-dien-3-yl phosphate
CID 54527451
tris[(3Z)-penta-1,3-dien-3-yl] phosphate
CID 88803675
tris[(E)-but-2-en-2-yl] phosphate
CID 121482577
Ditert-butyl penta-2,4-dien-2-yl phosphate
CID 123866768
But-2-en-2-yl diethyl phosphate
CID 131859064
2-Methoxy-5-methyl-3-propan-2-ylidene-1,2lambda5-oxaphosphole 2-oxide
CID 11041490
(1Z)-2-diethoxyphosphoryl-1-methoxy-4-methylpenta-1,3-diene
CID 11086109
[(1Z)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
CID 57522996
(1E)-2-diethoxyphosphoryl-4-methylpenta-1,3-dien-1-ol
CID 101685002

Frequently Asked Questions

What is the IUPAC name of dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate?
The IUPAC name of dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate (CID 11138631) is dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate.
What is the SMILES notation for dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate?
The canonical SMILES for dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate is COP(=O)(OC)O/C(C)=C\C=C(C)C.
What is the InChIKey of dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate?
The InChIKey is AAJYRNZFMRQCFH-CLFYSBASSA-N. The full InChI is InChI=1S/C9H17O4P/c1-8(2)6-7-9(3)13-14(10,11-4)12-5/h6-7H,1-5H3/b9-7-.
What are the key properties of dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate?
dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate has a molecular weight of 220.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate is sourced from PubChem (CID 11138631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).