butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane

C19H35Cl9O5 — CID 174867670

IUPACbutan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane
SMILESCC(Cl)Cl.CCC(C)=O.CCCCOC(C)=O.CCOC(C)=O.ClC(Cl)Cl.ClCC(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.C4H8O2.C4H8O.C2H2Cl4.C2H4Cl2.CHCl3/c1-3-4-5-8-6(2)7;1-3-6-4(2)5;1-3-4(2)5;3-1-2(4,5)6;1-2(3)4;2-1(3)4/h3-5H2,1-2H3;3H2,1-2H3;3H2,1-2H3;1H2;2H,1H3;1H
InChIKeyHZPJZJUHPWGCCO-UHFFFAOYSA-N
MW662.56 g/mol
LogP9.30
Rot. Bonds5

About butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane

butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane (PubChem CID 174867670) has the molecular formula C19H35Cl9O5 and a molecular weight of 662.56 g/mol. Its IUPAC name is butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane.

Molecular Properties

Compound Namebutan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane
PubChem CID174867670
Molecular FormulaC19H35Cl9O5
Molecular Weight662.56 g/mol
Exact Mass657.97
IUPAC Namebutan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane
SMILESCC(Cl)Cl.CCC(C)=O.CCCCOC(C)=O.CCOC(C)=O.ClC(Cl)Cl.ClCC(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.C4H8O2.C4H8O.C2H2Cl4.C2H4Cl2.CHCl3/c1-3-4-5-8-6(2)7;1-3-6-4(2)5;1-3-4(2)5;3-1-2(4,5)6;1-2(3)4;2-1(3)4/h3-5H2,1-2H3;3H2,1-2H3;3H2,1-2H3;1H2;2H,1H3;1H
InChIKeyHZPJZJUHPWGCCO-UHFFFAOYSA-N
XLogP9.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.56
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;butyl acetate;ethyl acetate;1-methoxypropan-2-ol;propyl acetate
CID 174569464
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872
butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
decyl acetate;ethyl acetate
CID 158679657
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane?
The IUPAC name of butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane (CID 174867670) is butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane.
What is the SMILES notation for butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane?
The canonical SMILES for butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane is CC(Cl)Cl.CCC(C)=O.CCCCOC(C)=O.CCOC(C)=O.ClC(Cl)Cl.ClCC(Cl)(Cl)Cl.
What is the InChIKey of butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane?
The InChIKey is HZPJZJUHPWGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H8O2.C4H8O.C2H2Cl4.C2H4Cl2.CHCl3/c1-3-4-5-8-6(2)7;1-3-6-4(2)5;1-3-4(2)5;3-1-2(4,5)6;1-2(3)4;2-1(3)4/h3-5H2,1-2H3;3H2,1-2H3;3H2,1-2H3;1H2;2H,1H3;1H.
What are the key properties of butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane?
butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane has a molecular weight of 662.56 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;butyl acetate;chloroform;1,1-dichloroethane;ethyl acetate;1,1,1,2-tetrachloroethane is sourced from PubChem (CID 174867670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).