1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene

C13H21BrO — CID 54131908

IUPAC1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene
SMILESCC#COC(C)(C)CCCC(C)=CCBr
InChIInChI=1S/C13H21BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h8H,6-7,9-10H2,1-4H3
InChIKeyNUYOLQJXEOFUKG-UHFFFAOYSA-N
MW273.21 g/mol
LogP4.27
Rot. Bonds6

About 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene

1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene (PubChem CID 54131908) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene.

Molecular Properties

Compound Name1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene
PubChem CID54131908
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene
SMILESCC#COC(C)(C)CCCC(C)=CCBr
InChIInChI=1S/C13H21BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h8H,6-7,9-10H2,1-4H3
InChIKeyNUYOLQJXEOFUKG-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene?
The IUPAC name of 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene (CID 54131908) is 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene.
What is the SMILES notation for 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene?
The canonical SMILES for 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene is CC#COC(C)(C)CCCC(C)=CCBr.
What is the InChIKey of 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene?
The InChIKey is NUYOLQJXEOFUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO/c1-5-11-15-13(3,4)9-6-7-12(2)8-10-14/h8H,6-7,9-10H2,1-4H3.
What are the key properties of 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene?
1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene has a molecular weight of 273.21 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene is sourced from PubChem (CID 54131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).