3,3-bis(4-bromobutoxymethyl)pentane

C15H30Br2O2 — CID 139648594

IUPAC3,3-bis(4-bromobutoxymethyl)pentane
SMILESCCC(CC)(COCCCCBr)COCCCCBr
InChIInChI=1S/C15H30Br2O2/c1-3-15(4-2,13-18-11-7-5-9-16)14-19-12-8-6-10-17/h3-14H2,1-2H3
InChIKeyGVEGFWMOJUKFCS-UHFFFAOYSA-N
MW402.21 g/mol
LogP5.18
Rot. Bonds14

About 3,3-bis(4-bromobutoxymethyl)pentane

3,3-bis(4-bromobutoxymethyl)pentane (PubChem CID 139648594) has the molecular formula C15H30Br2O2 and a molecular weight of 402.21 g/mol. Its IUPAC name is 3,3-bis(4-bromobutoxymethyl)pentane.

Molecular Properties

Compound Name3,3-bis(4-bromobutoxymethyl)pentane
PubChem CID139648594
Molecular FormulaC15H30Br2O2
Molecular Weight402.21 g/mol
Exact Mass400.06
IUPAC Name3,3-bis(4-bromobutoxymethyl)pentane
SMILESCCC(CC)(COCCCCBr)COCCCCBr
InChIInChI=1S/C15H30Br2O2/c1-3-15(4-2,13-18-11-7-5-9-16)14-19-12-8-6-10-17/h3-14H2,1-2H3
InChIKeyGVEGFWMOJUKFCS-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-bis(4-bromobutoxymethyl)pentane?
The IUPAC name of 3,3-bis(4-bromobutoxymethyl)pentane (CID 139648594) is 3,3-bis(4-bromobutoxymethyl)pentane.
What is the SMILES notation for 3,3-bis(4-bromobutoxymethyl)pentane?
The canonical SMILES for 3,3-bis(4-bromobutoxymethyl)pentane is CCC(CC)(COCCCCBr)COCCCCBr.
What is the InChIKey of 3,3-bis(4-bromobutoxymethyl)pentane?
The InChIKey is GVEGFWMOJUKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30Br2O2/c1-3-15(4-2,13-18-11-7-5-9-16)14-19-12-8-6-10-17/h3-14H2,1-2H3.
What are the key properties of 3,3-bis(4-bromobutoxymethyl)pentane?
3,3-bis(4-bromobutoxymethyl)pentane has a molecular weight of 402.21 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-bromobutoxymethyl)pentane is sourced from PubChem (CID 139648594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).