acetic acid;dichloromethane;pentane

C8H18Cl2O2 — CID 87119243

IUPACacetic acid;dichloromethane;pentane
SMILESCC(=O)O.CCCCC.ClCCl
InChIInChI=1S/C5H12.C2H4O2.CH2Cl2/c1-3-5-4-2;1-2(3)4;2-1-3/h3-5H2,1-2H3;1H3,(H,3,4);1H2
InChIKeyMBSVVWIAPLKTIR-UHFFFAOYSA-N
MW217.14 g/mol
LogP3.71
Rot. Bonds2

About acetic acid;dichloromethane;pentane

acetic acid;dichloromethane;pentane (PubChem CID 87119243) has the molecular formula C8H18Cl2O2 and a molecular weight of 217.14 g/mol. Its IUPAC name is acetic acid;dichloromethane;pentane.

Molecular Properties

Compound Nameacetic acid;dichloromethane;pentane
PubChem CID87119243
Molecular FormulaC8H18Cl2O2
Molecular Weight217.14 g/mol
Exact Mass216.07
IUPAC Nameacetic acid;dichloromethane;pentane
SMILESCC(=O)O.CCCCC.ClCCl
InChIInChI=1S/C5H12.C2H4O2.CH2Cl2/c1-3-5-4-2;1-2(3)4;2-1-3/h3-5H2,1-2H3;1H3,(H,3,4);1H2
InChIKeyMBSVVWIAPLKTIR-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-chlorobutane
CID 88522139
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
acetic acid;1-chloropropane
CID 162052108
acetic acid;(dichloromethane);methanol
CID 173388034
acetic acid;1-chloropropane;hydrate
CID 174960727
oxalic acid;pentane
CID 158926498
acetic acid;1-iodobutane
CID 162318478
acetic acid;pentanoic acid
CID 87061456
1-chloropentane;propan-2-one
CID 174417344
decanoic acid;dichloromethane
CID 158392247
acetic acid;butane-1-sulfonic acid
CID 87107908

Frequently Asked Questions

What is the IUPAC name of acetic acid;dichloromethane;pentane?
The IUPAC name of acetic acid;dichloromethane;pentane (CID 87119243) is acetic acid;dichloromethane;pentane.
What is the SMILES notation for acetic acid;dichloromethane;pentane?
The canonical SMILES for acetic acid;dichloromethane;pentane is CC(=O)O.CCCCC.ClCCl.
What is the InChIKey of acetic acid;dichloromethane;pentane?
The InChIKey is MBSVVWIAPLKTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C2H4O2.CH2Cl2/c1-3-5-4-2;1-2(3)4;2-1-3/h3-5H2,1-2H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;dichloromethane;pentane?
acetic acid;dichloromethane;pentane has a molecular weight of 217.14 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dichloromethane;pentane is sourced from PubChem (CID 87119243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).