1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid

C10H22Cl4O8P2 — CID 87060109

IUPAC1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid
SMILESClCCC(CCCl)=C(CCCl)CCCl.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H16Cl4.2H3O4P/c11-5-1-9(2-6-12)10(3-7-13)4-8-14;2*1-5(2,3)4/h1-8H2;2*(H3,1,2,3,4)
InChIKeyDECYKLQYQQQUFT-UHFFFAOYSA-N
MW474.04 g/mol
LogP2.94
Rot. Bonds8

About 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid

1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid (PubChem CID 87060109) has the molecular formula C10H22Cl4O8P2 and a molecular weight of 474.04 g/mol. Its IUPAC name is 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid.

Molecular Properties

Compound Name1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid
PubChem CID87060109
Molecular FormulaC10H22Cl4O8P2
Molecular Weight474.04 g/mol
Exact Mass471.95
IUPAC Name1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid
SMILESClCCC(CCCl)=C(CCCl)CCCl.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H16Cl4.2H3O4P/c11-5-1-9(2-6-12)10(3-7-13)4-8-14;2*1-5(2,3)4/h1-8H2;2*(H3,1,2,3,4)
InChIKeyDECYKLQYQQQUFT-UHFFFAOYSA-N
XLogP2.94
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.04
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;bis(dihydroxy(oxo)phosphanium)
CID 160800513
dichloromethane;methane;phosphoric acid
CID 174721529
copper;phosphoric acid;hydrate
CID 516939
(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
CID 88726855
beryllium;hydride;niobium;phosphoric acid
CID 175325214
beryllium;hydride;phosphoric acid;hydrofluoride
CID 173435189
1-chloroicosane;phosphoric acid
CID 174813023
phosphoric acid;hydrate
CID 22023151
phosphane;phosphoric acid
CID 172840180
phosphoric acid;octahydrate
CID 173160172
phosphoric acid;titanium
CID 173034953
CID 159816390
CID 159816390

Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid?
The IUPAC name of 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid (CID 87060109) is 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid.
What is the SMILES notation for 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid?
The canonical SMILES for 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid is ClCCC(CCCl)=C(CCCl)CCCl.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid?
The InChIKey is DECYKLQYQQQUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl4.2H3O4P/c11-5-1-9(2-6-12)10(3-7-13)4-8-14;2*1-5(2,3)4/h1-8H2;2*(H3,1,2,3,4).
What are the key properties of 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid?
1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid has a molecular weight of 474.04 g/mol, XLogP of 2.94, 8 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3,4-bis(2-chloroethyl)hex-3-ene;phosphoric acid is sourced from PubChem (CID 87060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).