(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene

C8H14ClO3P — CID 15564801

IUPAC(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESC/C=C(C)/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C8H14ClO3P/c1-5-7(2)8(6-9)13(10,11-3)12-4/h5-6H,1-4H3/b7-5+,8-6+
InChIKeyOSOIXVNMMPLCPM-KQQUZDAGSA-N
MW224.62 g/mol
LogP3.52
Rot. Bonds4

About (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene

(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene (PubChem CID 15564801) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene
PubChem CID15564801
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESC/C=C(C)/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C8H14ClO3P/c1-5-7(2)8(6-9)13(10,11-3)12-4/h5-6H,1-4H3/b7-5+,8-6+
InChIKeyOSOIXVNMMPLCPM-KQQUZDAGSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-chloro-3-dimethoxyphosphoryl-2-methylpenta-1,3-diene
CID 15564797
(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene
CID 15564799
(E)-1-chloro-2-dimethoxyphosphoryl-3-methylidenepent-1-ene
CID 15564800
Dimethyl (2-chloro-3-methylpenta-1,3-dien-1-yl)phosphonate
CID 71321946
(1Z,3E)-2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene
CID 171377941

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
The IUPAC name of (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene (CID 15564801) is (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene.
What is the SMILES notation for (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
The canonical SMILES for (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene is C/C=C(C)/C(=C\Cl)P(=O)(OC)OC.
What is the InChIKey of (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
The InChIKey is OSOIXVNMMPLCPM-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-5-7(2)8(6-9)13(10,11-3)12-4/h5-6H,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
(1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene has a molecular weight of 224.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-2-dimethoxyphosphoryl-3-methylpenta-1,3-diene is sourced from PubChem (CID 15564801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).