1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate

C15H29Cl2O7P — CID 88833874

IUPAC1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
SMILESCC(OP(=O)(O)OCCCCOCCCCOCCCCO)=C(Cl)Cl
InChIInChI=1S/C15H29Cl2O7P/c1-14(15(16)17)24-25(19,20)23-13-7-6-12-22-11-5-4-10-21-9-3-2-8-18/h18H,2-13H2,1H3,(H,19,20)
InChIKeyVEDGUANVFAPAPC-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.15
Rot. Bonds17

About 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate

1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate (PubChem CID 88833874) has the molecular formula C15H29Cl2O7P and a molecular weight of 423.27 g/mol. Its IUPAC name is 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate.

Molecular Properties

Compound Name1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
PubChem CID88833874
Molecular FormulaC15H29Cl2O7P
Molecular Weight423.27 g/mol
Exact Mass422.10
IUPAC Name1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate
SMILESCC(OP(=O)(O)OCCCCOCCCCOCCCCO)=C(Cl)Cl
InChIInChI=1S/C15H29Cl2O7P/c1-14(15(16)17)24-25(19,20)23-13-7-6-12-22-11-5-4-10-21-9-3-2-8-18/h18H,2-13H2,1H3,(H,19,20)
InChIKeyVEDGUANVFAPAPC-UHFFFAOYSA-N
XLogP4.15
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.15
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 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The IUPAC name of 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate (CID 88833874) is 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate.
What is the SMILES notation for 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The canonical SMILES for 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate is CC(OP(=O)(O)OCCCCOCCCCOCCCCO)=C(Cl)Cl.
What is the InChIKey of 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
The InChIKey is VEDGUANVFAPAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29Cl2O7P/c1-14(15(16)17)24-25(19,20)23-13-7-6-12-22-11-5-4-10-21-9-3-2-8-18/h18H,2-13H2,1H3,(H,19,20).
What are the key properties of 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate?
1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate has a molecular weight of 423.27 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroprop-1-en-2-yl 4-[4-(4-hydroxybutoxy)butoxy]butyl hydrogen phosphate is sourced from PubChem (CID 88833874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).