3-(4-bromobutoxymethyl)heptane

C12H25BrO — CID 43165212

IUPAC3-(4-bromobutoxymethyl)heptane
SMILESCCCCC(CC)COCCCCBr
InChIInChI=1S/C12H25BrO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h12H,3-11H2,1-2H3
InChIKeyHQRYVPJCJNKNEK-UHFFFAOYSA-N
MW265.23 g/mol
LogP4.39
Rot. Bonds10

About 3-(4-bromobutoxymethyl)heptane

3-(4-bromobutoxymethyl)heptane (PubChem CID 43165212) has the molecular formula C12H25BrO and a molecular weight of 265.23 g/mol. Its IUPAC name is 3-(4-bromobutoxymethyl)heptane.

Molecular Properties

Compound Name3-(4-bromobutoxymethyl)heptane
PubChem CID43165212
Molecular FormulaC12H25BrO
Molecular Weight265.23 g/mol
Exact Mass264.11
IUPAC Name3-(4-bromobutoxymethyl)heptane
SMILESCCCCC(CC)COCCCCBr
InChIInChI=1S/C12H25BrO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h12H,3-11H2,1-2H3
InChIKeyHQRYVPJCJNKNEK-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 54.39
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

CID 522064
CID 522064
CID 57699701
CID 57699701
CID 57699704
CID 57699704
CID 132342059
CID 132342059
CID 545495
CID 545495
CID 142477
CID 142477
CID 64671396
CID 64671396
CID 152612081
CID 152612081
CID 21252455
CID 21252455
CID 129775794
CID 129775794
CID 134863323
CID 134863323
CID 63560319
CID 63560319

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutoxymethyl)heptane?
The IUPAC name of 3-(4-bromobutoxymethyl)heptane (CID 43165212) is 3-(4-bromobutoxymethyl)heptane.
What is the SMILES notation for 3-(4-bromobutoxymethyl)heptane?
The canonical SMILES for 3-(4-bromobutoxymethyl)heptane is CCCCC(CC)COCCCCBr.
What is the InChIKey of 3-(4-bromobutoxymethyl)heptane?
The InChIKey is HQRYVPJCJNKNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO/c1-3-5-8-12(4-2)11-14-10-7-6-9-13/h12H,3-11H2,1-2H3.
What are the key properties of 3-(4-bromobutoxymethyl)heptane?
3-(4-bromobutoxymethyl)heptane has a molecular weight of 265.23 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutoxymethyl)heptane is sourced from PubChem (CID 43165212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).