1-chloro-2,3-dipropoxypropane

C9H19ClO2 — CID 21014976

IUPAC1-chloro-2,3-dipropoxypropane
SMILESCCCOCC(CCl)OCCC
InChIInChI=1S/C9H19ClO2/c1-3-5-11-8-9(7-10)12-6-4-2/h9H,3-8H2,1-2H3
InChIKeyIDMZNVXZFVOLNP-UHFFFAOYSA-N
MW194.70 g/mol
LogP2.45
Rot. Bonds8

About 1-chloro-2,3-dipropoxypropane

1-chloro-2,3-dipropoxypropane (PubChem CID 21014976) has the molecular formula C9H19ClO2 and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-chloro-2,3-dipropoxypropane.

Molecular Properties

Compound Name1-chloro-2,3-dipropoxypropane
PubChem CID21014976
Molecular FormulaC9H19ClO2
Molecular Weight194.70 g/mol
Exact Mass194.11
IUPAC Name1-chloro-2,3-dipropoxypropane
SMILESCCCOCC(CCl)OCCC
InChIInChI=1S/C9H19ClO2/c1-3-5-11-8-9(7-10)12-6-4-2/h9H,3-8H2,1-2H3
InChIKeyIDMZNVXZFVOLNP-UHFFFAOYSA-N
XLogP2.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-dipropoxypropane?
The IUPAC name of 1-chloro-2,3-dipropoxypropane (CID 21014976) is 1-chloro-2,3-dipropoxypropane.
What is the SMILES notation for 1-chloro-2,3-dipropoxypropane?
The canonical SMILES for 1-chloro-2,3-dipropoxypropane is CCCOCC(CCl)OCCC.
What is the InChIKey of 1-chloro-2,3-dipropoxypropane?
The InChIKey is IDMZNVXZFVOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2/c1-3-5-11-8-9(7-10)12-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of 1-chloro-2,3-dipropoxypropane?
1-chloro-2,3-dipropoxypropane has a molecular weight of 194.70 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dipropoxypropane is sourced from PubChem (CID 21014976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).