(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol

C12H13BrO — CID 16758981

IUPAC(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8,12,14H,1H2,2H3/b8-5+
InChIKeyIHXQBABOHAYYBG-VMPITWQZSA-N
MW253.14 g/mol
LogP3.40
Rot. Bonds3

About (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol

(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol (PubChem CID 16758981) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol
PubChem CID16758981
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8,12,14H,1H2,2H3/b8-5+
InChIKeyIHXQBABOHAYYBG-VMPITWQZSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromophenyl)ethanol
CID 95352
1-(2-Bromophenyl)ethanol
CID 95455
1-(3-Bromophenyl)ethanol
CID 98479
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
(R)-1-(2-bromophenyl)ethanol
CID 2734868
(1R)-1-(3-bromophenyl)ethan-1-ol
CID 2734889
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(2-Bromophenyl)ethan-1-ol
CID 6950331
(1S)-1-(3-bromophenyl)ethan-1-ol
CID 6951261
3-(4-Bromophenyl)propan-1-ol
CID 10560614
(1R)-1-(4-bromophenyl)ethane-1,2-diol
CID 11816785

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol?
The IUPAC name of (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol (CID 16758981) is (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol.
What is the SMILES notation for (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol?
The canonical SMILES for (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol is C=C(C)C(O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol?
The InChIKey is IHXQBABOHAYYBG-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8,12,14H,1H2,2H3/b8-5+.
What are the key properties of (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol?
(1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol has a molecular weight of 253.14 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-bromophenyl)-4-methylpenta-1,4-dien-3-ol is sourced from PubChem (CID 16758981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).