7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol

C13H17BrO6 — CID 175044347

IUPAC7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)=Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2
InChIKeyFSCNXHDHAWGKAW-UHFFFAOYSA-N
MW349.18 g/mol
LogP-0.22
Rot. Bonds6

About 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol

7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 175044347) has the molecular formula C13H17BrO6 and a molecular weight of 349.18 g/mol. Its IUPAC name is 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID175044347
Molecular FormulaC13H17BrO6
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)=Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2
InChIKeyFSCNXHDHAWGKAW-UHFFFAOYSA-N
XLogP-0.22
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 175044347) is 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)=Cc1cccc(Br)c1.
What is the InChIKey of 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is FSCNXHDHAWGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2.
What are the key properties of 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 349.18 g/mol, XLogP of -0.22, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 175044347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).