2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol

C17H32BrNO — CID 173324925

IUPAC2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol
SMILESCC=C(C)Br.CC=C(C)C(O)(C(C)=CC)C(C)N(C)C
InChIInChI=1S/C13H25NO.C4H7Br/c1-8-10(3)13(15,11(4)9-2)12(5)14(6)7;1-3-4(2)5/h8-9,12,15H,1-7H3;3H,1-2H3
InChIKeyPCXMGDARQRQUHX-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.91
Rot. Bonds4

About 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol

2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol (PubChem CID 173324925) has the molecular formula C17H32BrNO and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol.

Molecular Properties

Compound Name2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol
PubChem CID173324925
Molecular FormulaC17H32BrNO
Molecular Weight346.35 g/mol
Exact Mass345.17
IUPAC Name2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol
SMILESCC=C(C)Br.CC=C(C)C(O)(C(C)=CC)C(C)N(C)C
InChIInChI=1S/C13H25NO.C4H7Br/c1-8-10(3)13(15,11(4)9-2)12(5)14(6)7;1-3-4(2)5/h8-9,12,15H,1-7H3;3H,1-2H3
InChIKeyPCXMGDARQRQUHX-UHFFFAOYSA-N
XLogP4.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 15657128
CID 15657128
CID 19608990
CID 19608990
CID 53687643
CID 53687643
CID 73630015
CID 73630015
CID 88370481
CID 88370481
CID 88370482
CID 88370482
CID 173324924
CID 173324924

Frequently Asked Questions

What is the IUPAC name of 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The IUPAC name of 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol (CID 173324925) is 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol.
What is the SMILES notation for 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The canonical SMILES for 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol is CC=C(C)Br.CC=C(C)C(O)(C(C)=CC)C(C)N(C)C.
What is the InChIKey of 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The InChIKey is PCXMGDARQRQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C4H7Br/c1-8-10(3)13(15,11(4)9-2)12(5)14(6)7;1-3-4(2)5/h8-9,12,15H,1-7H3;3H,1-2H3.
What are the key properties of 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol?
2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol has a molecular weight of 346.35 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobut-2-ene;4-[1-(dimethylamino)ethyl]-3,5-dimethylhepta-2,5-dien-4-ol is sourced from PubChem (CID 173324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).