(2S)-1-bromohept-6-en-2-ol

C7H13BrO — CID 52952534

IUPAC(2S)-1-bromohept-6-en-2-ol
SMILESC=CCCC[C@H](O)CBr
InChIInChI=1S/C7H13BrO/c1-2-3-4-5-7(9)6-8/h2,7,9H,1,3-6H2/t7-/m0/s1
InChIKeyRUBFFLQLSUYQON-ZETCQYMHSA-N
MW193.08 g/mol
LogP2.10
Rot. Bonds5

About (2S)-1-bromohept-6-en-2-ol

(2S)-1-bromohept-6-en-2-ol (PubChem CID 52952534) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is (2S)-1-bromohept-6-en-2-ol.

Molecular Properties

Compound Name(2S)-1-bromohept-6-en-2-ol
PubChem CID52952534
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name(2S)-1-bromohept-6-en-2-ol
SMILESC=CCCC[C@H](O)CBr
InChIInChI=1S/C7H13BrO/c1-2-3-4-5-7(9)6-8/h2,7,9H,1,3-6H2/t7-/m0/s1
InChIKeyRUBFFLQLSUYQON-ZETCQYMHSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-bromohept-6-en-2-ol?
The IUPAC name of (2S)-1-bromohept-6-en-2-ol (CID 52952534) is (2S)-1-bromohept-6-en-2-ol.
What is the SMILES notation for (2S)-1-bromohept-6-en-2-ol?
The canonical SMILES for (2S)-1-bromohept-6-en-2-ol is C=CCCC[C@H](O)CBr.
What is the InChIKey of (2S)-1-bromohept-6-en-2-ol?
The InChIKey is RUBFFLQLSUYQON-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13BrO/c1-2-3-4-5-7(9)6-8/h2,7,9H,1,3-6H2/t7-/m0/s1.
What are the key properties of (2S)-1-bromohept-6-en-2-ol?
(2S)-1-bromohept-6-en-2-ol has a molecular weight of 193.08 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-bromohept-6-en-2-ol is sourced from PubChem (CID 52952534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).