4-bromobutylcyclopropane;carbonic acid

C8H15BrO3 — CID 67133454

IUPAC4-bromobutylcyclopropane;carbonic acid
SMILESBrCCCCC1CC1.O=C(O)O
InChIInChI=1S/C7H13Br.CH2O3/c8-6-2-1-3-7-4-5-7;2-1(3)4/h7H,1-6H2;(H2,2,3,4)
InChIKeyZPALBTDCVSFQNA-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.18
Rot. Bonds4

About 4-bromobutylcyclopropane;carbonic acid

4-bromobutylcyclopropane;carbonic acid (PubChem CID 67133454) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is 4-bromobutylcyclopropane;carbonic acid.

Molecular Properties

Compound Name4-bromobutylcyclopropane;carbonic acid
PubChem CID67133454
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name4-bromobutylcyclopropane;carbonic acid
SMILESBrCCCCC1CC1.O=C(O)O
InChIInChI=1S/C7H13Br.CH2O3/c8-6-2-1-3-7-4-5-7;2-1(3)4/h7H,1-6H2;(H2,2,3,4)
InChIKeyZPALBTDCVSFQNA-UHFFFAOYSA-N
XLogP3.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-bromobutylcyclopropane;carbonic acid?
The IUPAC name of 4-bromobutylcyclopropane;carbonic acid (CID 67133454) is 4-bromobutylcyclopropane;carbonic acid.
What is the SMILES notation for 4-bromobutylcyclopropane;carbonic acid?
The canonical SMILES for 4-bromobutylcyclopropane;carbonic acid is BrCCCCC1CC1.O=C(O)O.
What is the InChIKey of 4-bromobutylcyclopropane;carbonic acid?
The InChIKey is ZPALBTDCVSFQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br.CH2O3/c8-6-2-1-3-7-4-5-7;2-1(3)4/h7H,1-6H2;(H2,2,3,4).
What are the key properties of 4-bromobutylcyclopropane;carbonic acid?
4-bromobutylcyclopropane;carbonic acid has a molecular weight of 239.11 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutylcyclopropane;carbonic acid is sourced from PubChem (CID 67133454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).