1,2-dichloro-4-propoxybutane

C7H14Cl2O — CID 57016646

IUPAC1,2-dichloro-4-propoxybutane
SMILESCCCOCCC(Cl)CCl
InChIInChI=1S/C7H14Cl2O/c1-2-4-10-5-3-7(9)6-8/h7H,2-6H2,1H3
InChIKeyPRYWPVYTQHHPPM-UHFFFAOYSA-N
MW185.09 g/mol
LogP2.65
Rot. Bonds6

About 1,2-dichloro-4-propoxybutane

1,2-dichloro-4-propoxybutane (PubChem CID 57016646) has the molecular formula C7H14Cl2O and a molecular weight of 185.09 g/mol. Its IUPAC name is 1,2-dichloro-4-propoxybutane.

Molecular Properties

Compound Name1,2-dichloro-4-propoxybutane
PubChem CID57016646
Molecular FormulaC7H14Cl2O
Molecular Weight185.09 g/mol
Exact Mass184.04
IUPAC Name1,2-dichloro-4-propoxybutane
SMILESCCCOCCC(Cl)CCl
InChIInChI=1S/C7H14Cl2O/c1-2-4-10-5-3-7(9)6-8/h7H,2-6H2,1H3
InChIKeyPRYWPVYTQHHPPM-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.09
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dipropoxy-3-(2-propoxyethyl)pentane
CID 58572257
1,2,5-trichlorooctane
CID 20749063
4-chloro-3-ethyl-1-propoxypentane
CID 106455983
3-methyl-1-propoxypentane
CID 123388243
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-methylbutane
CID 104568686
(2S)-1,2-dichlorododecane
CID 98052710
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
CID 106459667
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
CID 113427643
N,N-dimethyl-4-propoxybutan-2-amine
CID 57318185
1,2-dichloro-5-methoxypentane
CID 119097663
ethane;propane;1-propoxypropane
CID 143757970
1-(2,3-dichloropropoxy)hexane
CID 14269129

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-propoxybutane?
The IUPAC name of 1,2-dichloro-4-propoxybutane (CID 57016646) is 1,2-dichloro-4-propoxybutane.
What is the SMILES notation for 1,2-dichloro-4-propoxybutane?
The canonical SMILES for 1,2-dichloro-4-propoxybutane is CCCOCCC(Cl)CCl.
What is the InChIKey of 1,2-dichloro-4-propoxybutane?
The InChIKey is PRYWPVYTQHHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2O/c1-2-4-10-5-3-7(9)6-8/h7H,2-6H2,1H3.
What are the key properties of 1,2-dichloro-4-propoxybutane?
1,2-dichloro-4-propoxybutane has a molecular weight of 185.09 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-propoxybutane is sourced from PubChem (CID 57016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).