2-[2-(bromomethyl)pentoxy]octane

C14H29BrO — CID 65010705

IUPAC2-[2-(bromomethyl)pentoxy]octane
SMILESCCCCCCC(C)OCC(CBr)CCC
InChIInChI=1S/C14H29BrO/c1-4-6-7-8-10-13(3)16-12-14(11-15)9-5-2/h13-14H,4-12H2,1-3H3
InChIKeyTVASJCAQAQMFPO-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.17
Rot. Bonds11

About 2-[2-(bromomethyl)pentoxy]octane

2-[2-(bromomethyl)pentoxy]octane (PubChem CID 65010705) has the molecular formula C14H29BrO and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentoxy]octane.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentoxy]octane
PubChem CID65010705
Molecular FormulaC14H29BrO
Molecular Weight293.29 g/mol
Exact Mass292.14
IUPAC Name2-[2-(bromomethyl)pentoxy]octane
SMILESCCCCCCC(C)OCC(CBr)CCC
InChIInChI=1S/C14H29BrO/c1-4-6-7-8-10-13(3)16-12-14(11-15)9-5-2/h13-14H,4-12H2,1-3H3
InChIKeyTVASJCAQAQMFPO-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.17
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-bromo-2-(pentan-2-yloxymethyl)butane
CID 102981445
4-(bromomethyl)tridecane
CID 66049847
1-octan-2-yloxypropan-2-amine
CID 43127432
2-ethoxytridecane
CID 54143367
2-(3-methoxy-2-methylpropoxy)undecane
CID 89261106
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
(5S)-5-(bromomethyl)undecane
CID 86333132
octan-2-yloxymethanol
CID 57306212
2-(1-octan-2-yloxypropan-2-yloxy)ethanol
CID 20688305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pentoxy]octane?
The IUPAC name of 2-[2-(bromomethyl)pentoxy]octane (CID 65010705) is 2-[2-(bromomethyl)pentoxy]octane.
What is the SMILES notation for 2-[2-(bromomethyl)pentoxy]octane?
The canonical SMILES for 2-[2-(bromomethyl)pentoxy]octane is CCCCCCC(C)OCC(CBr)CCC.
What is the InChIKey of 2-[2-(bromomethyl)pentoxy]octane?
The InChIKey is TVASJCAQAQMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrO/c1-4-6-7-8-10-13(3)16-12-14(11-15)9-5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)pentoxy]octane?
2-[2-(bromomethyl)pentoxy]octane has a molecular weight of 293.29 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentoxy]octane is sourced from PubChem (CID 65010705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).