(1E,3S)-1-bromohexa-1,5-dien-3-ol

C6H9BrO — CID 72711460

IUPAC(1E,3S)-1-bromohexa-1,5-dien-3-ol
SMILESC=CC[C@H](O)/C=C/Br
InChIInChI=1S/C6H9BrO/c1-2-3-6(8)4-5-7/h2,4-6,8H,1,3H2/b5-4+/t6-/m0/s1
InChIKeyXLOVGEFMXBXVHD-OVCGOVNKSA-N
MW177.04 g/mol
LogP1.83
Rot. Bonds3

About (1E,3S)-1-bromohexa-1,5-dien-3-ol

(1E,3S)-1-bromohexa-1,5-dien-3-ol (PubChem CID 72711460) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is (1E,3S)-1-bromohexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,3S)-1-bromohexa-1,5-dien-3-ol
PubChem CID72711460
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name(1E,3S)-1-bromohexa-1,5-dien-3-ol
SMILESC=CC[C@H](O)/C=C/Br
InChIInChI=1S/C6H9BrO/c1-2-3-6(8)4-5-7/h2,4-6,8H,1,3H2/b5-4+/t6-/m0/s1
InChIKeyXLOVGEFMXBXVHD-OVCGOVNKSA-N
XLogP1.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3S)-1-bromohexa-1,5-dien-3-ol?
The IUPAC name of (1E,3S)-1-bromohexa-1,5-dien-3-ol (CID 72711460) is (1E,3S)-1-bromohexa-1,5-dien-3-ol.
What is the SMILES notation for (1E,3S)-1-bromohexa-1,5-dien-3-ol?
The canonical SMILES for (1E,3S)-1-bromohexa-1,5-dien-3-ol is C=CC[C@H](O)/C=C/Br.
What is the InChIKey of (1E,3S)-1-bromohexa-1,5-dien-3-ol?
The InChIKey is XLOVGEFMXBXVHD-OVCGOVNKSA-N. The full InChI is InChI=1S/C6H9BrO/c1-2-3-6(8)4-5-7/h2,4-6,8H,1,3H2/b5-4+/t6-/m0/s1.
What are the key properties of (1E,3S)-1-bromohexa-1,5-dien-3-ol?
(1E,3S)-1-bromohexa-1,5-dien-3-ol has a molecular weight of 177.04 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S)-1-bromohexa-1,5-dien-3-ol is sourced from PubChem (CID 72711460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).