1-chloroethyl dipentyl phosphate

C12H26ClO4P — CID 141088455

IUPAC1-chloroethyl dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)OC(C)Cl
InChIInChI=1S/C12H26ClO4P/c1-4-6-8-10-15-18(14,17-12(3)13)16-11-9-7-5-2/h12H,4-11H2,1-3H3
InChIKeyZNBCRIXCNAAJJS-UHFFFAOYSA-N
MW300.76 g/mol
LogP5.11
Rot. Bonds12

About 1-chloroethyl dipentyl phosphate

1-chloroethyl dipentyl phosphate (PubChem CID 141088455) has the molecular formula C12H26ClO4P and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-chloroethyl dipentyl phosphate.

Molecular Properties

Compound Name1-chloroethyl dipentyl phosphate
PubChem CID141088455
Molecular FormulaC12H26ClO4P
Molecular Weight300.76 g/mol
Exact Mass300.13
IUPAC Name1-chloroethyl dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)OC(C)Cl
InChIInChI=1S/C12H26ClO4P/c1-4-6-8-10-15-18(14,17-12(3)13)16-11-9-7-5-2/h12H,4-11H2,1-3H3
InChIKeyZNBCRIXCNAAJJS-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.76
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(2-chloropropyl) phosphate
CID 22522
Tris(2-chlorobutyl) phosphate
CID 3057168
Tris(1-chloropropyl) phosphate
CID 21989372
Dibutyl 1,2-dichloroethenyl phosphate
CID 54562823
Chlorotripropylphosphate
CID 129719369
1-[[(E)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
CID 135004675
1-[[(Z)-1,2-dichloroethenyl]-pentoxyphosphoryl]oxypentane
CID 135004805
1-[Chloromethyl(pentoxy)phosphoryl]oxypentane
CID 10588154
Dibutyl (2-chloroethyl)phosphonate
CID 15324901
1-Chloropentyl dihydrogen phosphate
CID 18428990
Chloro dipentyl phosphate
CID 20030621
1-[Chloro(diethoxyphosphoryl)methoxy]pentane
CID 20147926

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl dipentyl phosphate?
The IUPAC name of 1-chloroethyl dipentyl phosphate (CID 141088455) is 1-chloroethyl dipentyl phosphate.
What is the SMILES notation for 1-chloroethyl dipentyl phosphate?
The canonical SMILES for 1-chloroethyl dipentyl phosphate is CCCCCOP(=O)(OCCCCC)OC(C)Cl.
What is the InChIKey of 1-chloroethyl dipentyl phosphate?
The InChIKey is ZNBCRIXCNAAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClO4P/c1-4-6-8-10-15-18(14,17-12(3)13)16-11-9-7-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 1-chloroethyl dipentyl phosphate?
1-chloroethyl dipentyl phosphate has a molecular weight of 300.76 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl dipentyl phosphate is sourced from PubChem (CID 141088455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).