1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne

C10H15BrO — CID 164887675

IUPAC1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne
SMILESCC(C)=CCOCCC#CCBr
InChIInChI=1S/C10H15BrO/c1-10(2)6-9-12-8-5-3-4-7-11/h6H,5,7-9H2,1-2H3
InChIKeyBTGAZGBJOHIWCT-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.76
Rot. Bonds4

About 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne

1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne (PubChem CID 164887675) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne.

Molecular Properties

Compound Name1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne
PubChem CID164887675
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne
SMILESCC(C)=CCOCCC#CCBr
InChIInChI=1S/C10H15BrO/c1-10(2)6-9-12-8-5-3-4-7-11/h6H,5,7-9H2,1-2H3
InChIKeyBTGAZGBJOHIWCT-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-2-methyloct-2-en-6-yne
CID 11745679
2-methyl-8-(3-methylbut-2-enoxy)oct-2-en-6-yne
CID 102356227
3-(3-methylbut-2-enoxy)propanal
CID 14431844
1-(3-methylbut-2-enoxy)-5-prop-2-enoxypentane
CID 11218120
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
1,4-bis(3-methylbut-2-enoxy)butan-2-ol
CID 164773983
1-but-2-enoxy-3-methylbut-2-ene
CID 71324581
9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne
CID 15710163
8-methylnon-7-en-2-yn-1-ol
CID 130127240
7-methyloct-6-en-3-yn-1-ol
CID 130128735
3-methylbut-2-enoxyphosphane
CID 122609707
3,3-dimethyl-4-(3-methylbut-2-enoxy)but-1-ene
CID 11715235

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne?
The IUPAC name of 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne (CID 164887675) is 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne.
What is the SMILES notation for 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne?
The canonical SMILES for 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne is CC(C)=CCOCCC#CCBr.
What is the InChIKey of 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne?
The InChIKey is BTGAZGBJOHIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-10(2)6-9-12-8-5-3-4-7-11/h6H,5,7-9H2,1-2H3.
What are the key properties of 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne?
1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne has a molecular weight of 231.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne is sourced from PubChem (CID 164887675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).