(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate

C13H23BrO2 — CID 162444026

IUPAC(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CCCC/C=C(\C)CBr
InChIInChI=1S/C8H15Br.C5H8O2/c1-3-4-5-6-8(2)7-9;1-3-4-7-5(2)6/h6H,3-5,7H2,1-2H3;3H,1,4H2,2H3/b8-6+;
InChIKeyDLHQWLLECZFIEK-WVLIHFOGSA-N
MW291.23 g/mol
LogP4.25
Rot. Bonds6

About (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate

(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate (PubChem CID 162444026) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate.

Molecular Properties

Compound Name(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate
PubChem CID162444026
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CCCC/C=C(\C)CBr
InChIInChI=1S/C8H15Br.C5H8O2/c1-3-4-5-6-8(2)7-9;1-3-4-7-5(2)6/h6H,3-5,7H2,1-2H3;3H,1,4H2,2H3/b8-6+;
InChIKeyDLHQWLLECZFIEK-WVLIHFOGSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;prop-2-enyl acetate
CID 118347758
2-methyldec-2-enyl acetate
CID 123999734
[(E)-2-ethylhept-2-enyl] acetate
CID 88547384
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
2-methylhept-2-enamide;hydrate
CID 172812574
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
propyl (E)-2-methylhept-2-enoate
CID 13122849
acetic acid;ethene;hex-1-ene
CID 174309563

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate?
The IUPAC name of (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate (CID 162444026) is (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate.
What is the SMILES notation for (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate?
The canonical SMILES for (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate is C=CCOC(C)=O.CCCC/C=C(\C)CBr.
What is the InChIKey of (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate?
The InChIKey is DLHQWLLECZFIEK-WVLIHFOGSA-N. The full InChI is InChI=1S/C8H15Br.C5H8O2/c1-3-4-5-6-8(2)7-9;1-3-4-7-5(2)6/h6H,3-5,7H2,1-2H3;3H,1,4H2,2H3/b8-6+;.
What are the key properties of (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate?
(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate has a molecular weight of 291.23 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate is sourced from PubChem (CID 162444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).