acetic acid;1-chloropropane

C5H11ClO2 — CID 162052108

IUPACacetic acid;1-chloropropane
SMILESCC(=O)O.CCCCl
InChIInChI=1S/C3H7Cl.C2H4O2/c1-2-3-4;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)
InChIKeyYYRHTAXYACHIOB-UHFFFAOYSA-N
MW138.59 g/mol
LogP1.73
Rot. Bonds1

About acetic acid;1-chloropropane

acetic acid;1-chloropropane (PubChem CID 162052108) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is acetic acid;1-chloropropane.

Molecular Properties

Compound Nameacetic acid;1-chloropropane
PubChem CID162052108
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Nameacetic acid;1-chloropropane
SMILESCC(=O)O.CCCCl
InChIInChI=1S/C3H7Cl.C2H4O2/c1-2-3-4;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)
InChIKeyYYRHTAXYACHIOB-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 51.73
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;hydrate
CID 174960727
acetic acid;1-chlorobutane
CID 88522139
acetic acid;dichloromethane;pentane
CID 87119243
acetic acid;(dichloromethane);methanol
CID 173388034
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;nonane
CID 174272180
acetic acid;decane
CID 172853582
1-chloropentane;propan-2-one
CID 174417344
acetic acid;copper;hydrochloride
CID 173275063

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-chloropropane?
The IUPAC name of acetic acid;1-chloropropane (CID 162052108) is acetic acid;1-chloropropane.
What is the SMILES notation for acetic acid;1-chloropropane?
The canonical SMILES for acetic acid;1-chloropropane is CC(=O)O.CCCCl.
What is the InChIKey of acetic acid;1-chloropropane?
The InChIKey is YYRHTAXYACHIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl.C2H4O2/c1-2-3-4;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-chloropropane?
acetic acid;1-chloropropane has a molecular weight of 138.59 g/mol, XLogP of 1.73, 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 is sourced from PubChem (CID 162052108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).