1-(6-bromohexoxy)-3-ethylpentane

C13H27BrO — CID 19987554

IUPAC1-(6-bromohexoxy)-3-ethylpentane
SMILESCCC(CC)CCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-3-13(4-2)9-12-15-11-8-6-5-7-10-14/h13H,3-12H2,1-2H3
InChIKeyAIDQCQQRLLAUKC-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.78
Rot. Bonds11

About 1-(6-bromohexoxy)-3-ethylpentane

1-(6-bromohexoxy)-3-ethylpentane (PubChem CID 19987554) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-3-ethylpentane.

Molecular Properties

Compound Name1-(6-bromohexoxy)-3-ethylpentane
PubChem CID19987554
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-(6-bromohexoxy)-3-ethylpentane
SMILESCCC(CC)CCOCCCCCCBr
InChIInChI=1S/C13H27BrO/c1-3-13(4-2)9-12-15-11-8-6-5-7-10-14/h13H,3-12H2,1-2H3
InChIKeyAIDQCQQRLLAUKC-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.78
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

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CID 57699704
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CID 64671396
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CID 152612081
CID 152612081
CID 129775794
CID 129775794
CID 66043050
CID 66043050
CID 66050068
CID 66050068
CID 11735938
CID 11735938
CID 19753610
CID 19753610
CID 19987539
CID 19987539
CID 19987541
CID 19987541
CID 19987564
CID 19987564

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-3-ethylpentane?
The IUPAC name of 1-(6-bromohexoxy)-3-ethylpentane (CID 19987554) is 1-(6-bromohexoxy)-3-ethylpentane.
What is the SMILES notation for 1-(6-bromohexoxy)-3-ethylpentane?
The canonical SMILES for 1-(6-bromohexoxy)-3-ethylpentane is CCC(CC)CCOCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-3-ethylpentane?
The InChIKey is AIDQCQQRLLAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-3-13(4-2)9-12-15-11-8-6-5-7-10-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-(6-bromohexoxy)-3-ethylpentane?
1-(6-bromohexoxy)-3-ethylpentane has a molecular weight of 279.26 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-3-ethylpentane is sourced from PubChem (CID 19987554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).