but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen

C20H44Cl2O4 — CID 158681208

IUPACbut-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen
SMILESC=CCC.CCC[C@H](CC)CO.CCC[C@H](CC)CO.ClCCCl.O=O
InChIInChI=1S/2C7H16O.C4H8.C2H4Cl2.O2/c2*1-3-5-7(4-2)6-8;1-3-4-2;3-1-2-4;1-2/h2*7-8H,3-6H2,1-2H3;3H,1,4H2,2H3;1-2H2;/t2*7-;;;/m00.../s1
InChIKeyIFDOHYDIDVQGTO-XMLXSDHASA-N
MW419.47 g/mol
LogP6.72
Rot. Bonds10

About but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen

but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen (PubChem CID 158681208) has the molecular formula C20H44Cl2O4 and a molecular weight of 419.47 g/mol. Its IUPAC name is but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen.

Molecular Properties

Compound Namebut-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen
PubChem CID158681208
Molecular FormulaC20H44Cl2O4
Molecular Weight419.47 g/mol
Exact Mass418.26
IUPAC Namebut-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen
SMILESC=CCC.CCC[C@H](CC)CO.CCC[C@H](CC)CO.ClCCCl.O=O
InChIInChI=1S/2C7H16O.C4H8.C2H4Cl2.O2/c2*1-3-5-7(4-2)6-8;1-3-4-2;3-1-2-4;1-2/h2*7-8H,3-6H2,1-2H3;3H,1,4H2,2H3;1-2H2;/t2*7-;;;/m00.../s1
InChIKeyIFDOHYDIDVQGTO-XMLXSDHASA-N
XLogP6.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174613691
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CID 175010288
2-ethyloct-5-en-1-ol
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CID 159249113
CID 159249113

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen?
The IUPAC name of but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen (CID 158681208) is but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen.
What is the SMILES notation for but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen?
The canonical SMILES for but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen is C=CCC.CCC[C@H](CC)CO.CCC[C@H](CC)CO.ClCCCl.O=O.
What is the InChIKey of but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen?
The InChIKey is IFDOHYDIDVQGTO-XMLXSDHASA-N. The full InChI is InChI=1S/2C7H16O.C4H8.C2H4Cl2.O2/c2*1-3-5-7(4-2)6-8;1-3-4-2;3-1-2-4;1-2/h2*7-8H,3-6H2,1-2H3;3H,1,4H2,2H3;1-2H2;/t2*7-;;;/m00.../s1.
What are the key properties of but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen?
but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen has a molecular weight of 419.47 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1,2-dichloroethane;bis((2S)-2-ethylpentan-1-ol);molecular oxygen is sourced from PubChem (CID 158681208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).