1-bromo-7-heptoxyheptane

C14H29BrO — CID 59707760

IUPAC1-bromo-7-heptoxyheptane
SMILESCCCCCCCOCCCCCCCBr
InChIInChI=1S/C14H29BrO/c1-2-3-4-7-10-13-16-14-11-8-5-6-9-12-15/h2-14H2,1H3
InChIKeyBEPACVNYNREWJG-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.32
Rot. Bonds13

About 1-bromo-7-heptoxyheptane

1-bromo-7-heptoxyheptane (PubChem CID 59707760) has the molecular formula C14H29BrO and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-bromo-7-heptoxyheptane.

Molecular Properties

Compound Name1-bromo-7-heptoxyheptane
PubChem CID59707760
Molecular FormulaC14H29BrO
Molecular Weight293.29 g/mol
Exact Mass292.14
IUPAC Name1-bromo-7-heptoxyheptane
SMILESCCCCCCCOCCCCCCCBr
InChIInChI=1S/C14H29BrO/c1-2-3-4-7-10-13-16-14-11-8-5-6-9-12-15/h2-14H2,1H3
InChIKeyBEPACVNYNREWJG-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.32
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 163381140
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-6-(3-butoxypropoxy)hexane
CID 19987565
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
1-(2-bromoethoxy)nonane
CID 59341239
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1,8-bis(4-bromobutoxy)octane
CID 139648501
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-heptoxyheptane?
The IUPAC name of 1-bromo-7-heptoxyheptane (CID 59707760) is 1-bromo-7-heptoxyheptane.
What is the SMILES notation for 1-bromo-7-heptoxyheptane?
The canonical SMILES for 1-bromo-7-heptoxyheptane is CCCCCCCOCCCCCCCBr.
What is the InChIKey of 1-bromo-7-heptoxyheptane?
The InChIKey is BEPACVNYNREWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrO/c1-2-3-4-7-10-13-16-14-11-8-5-6-9-12-15/h2-14H2,1H3.
What are the key properties of 1-bromo-7-heptoxyheptane?
1-bromo-7-heptoxyheptane has a molecular weight of 293.29 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-heptoxyheptane is sourced from PubChem (CID 59707760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).