(3S,4S,5S)-4-bromooct-1-ene-3,5-diol

C8H15BrO2 — CID 134992970

IUPAC(3S,4S,5S)-4-bromooct-1-ene-3,5-diol
SMILESC=C[C@H](O)[C@@H](Br)[C@@H](O)CCC
InChIInChI=1S/C8H15BrO2/c1-3-5-7(11)8(9)6(10)4-2/h4,6-8,10-11H,2-3,5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyFKLSMUGSOQRFQP-BIIVOSGPSA-N
MW223.11 g/mol
LogP1.46
Rot. Bonds5

About (3S,4S,5S)-4-bromooct-1-ene-3,5-diol

(3S,4S,5S)-4-bromooct-1-ene-3,5-diol (PubChem CID 134992970) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is (3S,4S,5S)-4-bromooct-1-ene-3,5-diol.

Molecular Properties

Compound Name(3S,4S,5S)-4-bromooct-1-ene-3,5-diol
PubChem CID134992970
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name(3S,4S,5S)-4-bromooct-1-ene-3,5-diol
SMILESC=C[C@H](O)[C@@H](Br)[C@@H](O)CCC
InChIInChI=1S/C8H15BrO2/c1-3-5-7(11)8(9)6(10)4-2/h4,6-8,10-11H,2-3,5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyFKLSMUGSOQRFQP-BIIVOSGPSA-N
XLogP1.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3S,4S,5S)-4-bromooct-1-ene-3,5-diol?
The IUPAC name of (3S,4S,5S)-4-bromooct-1-ene-3,5-diol (CID 134992970) is (3S,4S,5S)-4-bromooct-1-ene-3,5-diol.
What is the SMILES notation for (3S,4S,5S)-4-bromooct-1-ene-3,5-diol?
The canonical SMILES for (3S,4S,5S)-4-bromooct-1-ene-3,5-diol is C=C[C@H](O)[C@@H](Br)[C@@H](O)CCC.
What is the InChIKey of (3S,4S,5S)-4-bromooct-1-ene-3,5-diol?
The InChIKey is FKLSMUGSOQRFQP-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-3-5-7(11)8(9)6(10)4-2/h4,6-8,10-11H,2-3,5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of (3S,4S,5S)-4-bromooct-1-ene-3,5-diol?
(3S,4S,5S)-4-bromooct-1-ene-3,5-diol has a molecular weight of 223.11 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-bromooct-1-ene-3,5-diol is sourced from PubChem (CID 134992970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).