[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane

C13H19BrO — CID 155583299

IUPAC[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane
SMILESC/C=C(Br)\C=C/C(=C/CC)OC1CCC1
InChIInChI=1S/C13H19BrO/c1-3-6-12(10-9-11(14)4-2)15-13-7-5-8-13/h4,6,9-10,13H,3,5,7-8H2,1-2H3/b10-9-,11-4+,12-6-
InChIKeyBZEIICPMSVYGNV-JPYXYJRGSA-N
MW271.20 g/mol
LogP4.70
Rot. Bonds5

About [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane

[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane (PubChem CID 155583299) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane.

Molecular Properties

Compound Name[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane
PubChem CID155583299
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane
SMILESC/C=C(Br)\C=C/C(=C/CC)OC1CCC1
InChIInChI=1S/C13H19BrO/c1-3-6-12(10-9-11(14)4-2)15-13-7-5-8-13/h4,6,9-10,13H,3,5,7-8H2,1-2H3/b10-9-,11-4+,12-6-
InChIKeyBZEIICPMSVYGNV-JPYXYJRGSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane?
The IUPAC name of [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane (CID 155583299) is [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane.
What is the SMILES notation for [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane?
The canonical SMILES for [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane is C/C=C(Br)\C=C/C(=C/CC)OC1CCC1.
What is the InChIKey of [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane?
The InChIKey is BZEIICPMSVYGNV-JPYXYJRGSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-6-12(10-9-11(14)4-2)15-13-7-5-8-13/h4,6,9-10,13H,3,5,7-8H2,1-2H3/b10-9-,11-4+,12-6-.
What are the key properties of [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane?
[(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane has a molecular weight of 271.20 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z,7E)-7-bromonona-3,5,7-trien-4-yl]oxycyclobutane is sourced from PubChem (CID 155583299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).