2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate

C14H27Cl2O7P — CID 88833855

IUPAC2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
SMILESO=P(O)(OC=C(Cl)Cl)OCCCCOCCCCOCCCCO
InChIInChI=1S/C14H27Cl2O7P/c15-14(16)13-23-24(18,19)22-12-6-5-11-21-10-4-3-9-20-8-2-1-7-17/h13,17H,1-12H2,(H,18,19)
InChIKeyBICHKEJITJBOLM-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.76
Rot. Bonds17

About 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate

2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate (PubChem CID 88833855) has the molecular formula C14H27Cl2O7P and a molecular weight of 409.24 g/mol. Its IUPAC name is 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
PubChem CID88833855
Molecular FormulaC14H27Cl2O7P
Molecular Weight409.24 g/mol
Exact Mass408.09
IUPAC Name2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
SMILESO=P(O)(OC=C(Cl)Cl)OCCCCOCCCCOCCCCO
InChIInChI=1S/C14H27Cl2O7P/c15-14(16)13-23-24(18,19)22-12-6-5-11-21-10-4-3-9-20-8-2-1-7-17/h13,17H,1-12H2,(H,18,19)
InChIKeyBICHKEJITJBOLM-UHFFFAOYSA-N
XLogP3.76
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The IUPAC name of 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate (CID 88833855) is 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate.
What is the SMILES notation for 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The canonical SMILES for 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate is O=P(O)(OC=C(Cl)Cl)OCCCCOCCCCOCCCCO.
What is the InChIKey of 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The InChIKey is BICHKEJITJBOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl2O7P/c15-14(16)13-23-24(18,19)22-12-6-5-11-21-10-4-3-9-20-8-2-1-7-17/h13,17H,1-12H2,(H,18,19).
What are the key properties of 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate has a molecular weight of 409.24 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate is sourced from PubChem (CID 88833855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).