2-(3-bromopropyl)cyclododecan-1-one

C15H27BrO — CID 14916193

IUPAC2-(3-bromopropyl)cyclododecan-1-one
SMILESO=C1CCCCCCCCCCC1CCCBr
InChIInChI=1S/C15H27BrO/c16-13-9-11-14-10-7-5-3-1-2-4-6-8-12-15(14)17/h14H,1-13H2
InChIKeySPNCIWJTCSVNNA-UHFFFAOYSA-N
MW303.28 g/mol
LogP5.26
Rot. Bonds3

About 2-(3-bromopropyl)cyclododecan-1-one

2-(3-bromopropyl)cyclododecan-1-one (PubChem CID 14916193) has the molecular formula C15H27BrO and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3-bromopropyl)cyclododecan-1-one.

Molecular Properties

Compound Name2-(3-bromopropyl)cyclododecan-1-one
PubChem CID14916193
Molecular FormulaC15H27BrO
Molecular Weight303.28 g/mol
Exact Mass302.12
IUPAC Name2-(3-bromopropyl)cyclododecan-1-one
SMILESO=C1CCCCCCCCCCC1CCCBr
InChIInChI=1S/C15H27BrO/c16-13-9-11-14-10-7-5-3-1-2-4-6-8-12-15(14)17/h14H,1-13H2
InChIKeySPNCIWJTCSVNNA-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)cyclododecan-1-one?
The IUPAC name of 2-(3-bromopropyl)cyclododecan-1-one (CID 14916193) is 2-(3-bromopropyl)cyclododecan-1-one.
What is the SMILES notation for 2-(3-bromopropyl)cyclododecan-1-one?
The canonical SMILES for 2-(3-bromopropyl)cyclododecan-1-one is O=C1CCCCCCCCCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)cyclododecan-1-one?
The InChIKey is SPNCIWJTCSVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO/c16-13-9-11-14-10-7-5-3-1-2-4-6-8-12-15(14)17/h14H,1-13H2.
What are the key properties of 2-(3-bromopropyl)cyclododecan-1-one?
2-(3-bromopropyl)cyclododecan-1-one has a molecular weight of 303.28 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)cyclododecan-1-one is sourced from PubChem (CID 14916193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).