acetic acid;1-chloropropane;hydrate

C5H13ClO3 — CID 174960727

IUPACacetic acid;1-chloropropane;hydrate
SMILESCC(=O)O.CCCCl.O
InChIInChI=1S/C3H7Cl.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h2-3H2,1H3;1H3,(H,3,4);1H2
InChIKeyUHMBBRHEORAOIG-UHFFFAOYSA-N
MW156.61 g/mol
LogP0.90
Rot. Bonds1

About acetic acid;1-chloropropane;hydrate

acetic acid;1-chloropropane;hydrate (PubChem CID 174960727) has the molecular formula C5H13ClO3 and a molecular weight of 156.61 g/mol. Its IUPAC name is acetic acid;1-chloropropane;hydrate.

Molecular Properties

Compound Nameacetic acid;1-chloropropane;hydrate
PubChem CID174960727
Molecular FormulaC5H13ClO3
Molecular Weight156.61 g/mol
Exact Mass156.06
IUPAC Nameacetic acid;1-chloropropane;hydrate
SMILESCC(=O)O.CCCCl.O
InChIInChI=1S/C3H7Cl.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h2-3H2,1H3;1H3,(H,3,4);1H2
InChIKeyUHMBBRHEORAOIG-UHFFFAOYSA-N
XLogP0.90
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 50.90
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-chloropropane
CID 162052108
acetic acid;1-chlorobutane
CID 88522139
acetic acid;dichloromethane;pentane
CID 87119243
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CID 174987163
acetic acid;copper;dihydrate
CID 172826856
acetic acid;(dichloromethane);methanol
CID 173388034
acetic acid;decahydrate
CID 163997764
acetic acid;2-chloroacetic acid
CID 87108271
acetic acid;chloromethanamine
CID 162328321
1,2-dichloroethane;propan-1-ol;propan-2-one
CID 88821608
acetic acid;azane;propane
CID 173127482
acetic acid;chloromethane;methanol;hydrate
CID 174924395

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-chloropropane;hydrate?
The IUPAC name of acetic acid;1-chloropropane;hydrate (CID 174960727) is acetic acid;1-chloropropane;hydrate.
What is the SMILES notation for acetic acid;1-chloropropane;hydrate?
The canonical SMILES for acetic acid;1-chloropropane;hydrate is CC(=O)O.CCCCl.O.
What is the InChIKey of acetic acid;1-chloropropane;hydrate?
The InChIKey is UHMBBRHEORAOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h2-3H2,1H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;1-chloropropane;hydrate?
acetic acid;1-chloropropane;hydrate has a molecular weight of 156.61 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-chloropropane;hydrate is sourced from PubChem (CID 174960727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).