4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C14H19Br — CID 13022287

IUPAC4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESBrC12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C14H19Br/c15-14-4-11-8-1-7-2-9(11)13(6-14)10(3-7)12(8)5-14/h7-13H,1-6H2
InChIKeyMKLFRKIAQFAEGD-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.84
Rot. Bonds

About 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 13022287) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID13022287
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESBrC12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C14H19Br/c15-14-4-11-8-1-7-2-9(11)13(6-14)10(3-7)12(8)5-14/h7-13H,1-6H2
InChIKeyMKLFRKIAQFAEGD-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 13022287) is 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is BrC12CC3C4CC5CC3C(C1)C(C5)C4C2.
What is the InChIKey of 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is MKLFRKIAQFAEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br/c15-14-4-11-8-1-7-2-9(11)13(6-14)10(3-7)12(8)5-14/h7-13H,1-6H2.
What are the key properties of 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 267.21 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 13022287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).