3-[butoxy(chloro)methyl]pentane

C10H21ClO — CID 23124493

IUPAC3-[butoxy(chloro)methyl]pentane
SMILESCCCCOC(Cl)C(CC)CC
InChIInChI=1S/C10H21ClO/c1-4-7-8-12-10(11)9(5-2)6-3/h9-10H,4-8H2,1-3H3
InChIKeyHWRBMPRBAMVHDS-UHFFFAOYSA-N
MW192.73 g/mol
LogP3.80
Rot. Bonds7

About 3-[butoxy(chloro)methyl]pentane

3-[butoxy(chloro)methyl]pentane (PubChem CID 23124493) has the molecular formula C10H21ClO and a molecular weight of 192.73 g/mol. Its IUPAC name is 3-[butoxy(chloro)methyl]pentane.

Molecular Properties

Compound Name3-[butoxy(chloro)methyl]pentane
PubChem CID23124493
Molecular FormulaC10H21ClO
Molecular Weight192.73 g/mol
Exact Mass192.13
IUPAC Name3-[butoxy(chloro)methyl]pentane
SMILESCCCCOC(Cl)C(CC)CC
InChIInChI=1S/C10H21ClO/c1-4-7-8-12-10(11)9(5-2)6-3/h9-10H,4-8H2,1-3H3
InChIKeyHWRBMPRBAMVHDS-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 3-[butoxy(chloro)methyl]pentane?
The IUPAC name of 3-[butoxy(chloro)methyl]pentane (CID 23124493) is 3-[butoxy(chloro)methyl]pentane.
What is the SMILES notation for 3-[butoxy(chloro)methyl]pentane?
The canonical SMILES for 3-[butoxy(chloro)methyl]pentane is CCCCOC(Cl)C(CC)CC.
What is the InChIKey of 3-[butoxy(chloro)methyl]pentane?
The InChIKey is HWRBMPRBAMVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO/c1-4-7-8-12-10(11)9(5-2)6-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-[butoxy(chloro)methyl]pentane?
3-[butoxy(chloro)methyl]pentane has a molecular weight of 192.73 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butoxy(chloro)methyl]pentane is sourced from PubChem (CID 23124493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).