(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid

C16H21BrO3 — CID 115962451

IUPAC(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCCCC(C)COc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C16H21BrO3/c1-4-5-11(2)10-20-16-12(3)8-14(17)9-13(16)6-7-15(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/b7-6+
InChIKeyVHSPITIMTKZATP-VOTSOKGWSA-N
MW341.25 g/mol
LogP4.67
Rot. Bonds7

About (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid (PubChem CID 115962451) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
PubChem CID115962451
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCCCC(C)COc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C16H21BrO3/c1-4-5-11(2)10-20-16-12(3)8-14(17)9-13(16)6-7-15(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/b7-6+
InChIKeyVHSPITIMTKZATP-VOTSOKGWSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962473
(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid (CID 115962451) is (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid is CCCC(C)COc1c(C)cc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid?
The InChIKey is VHSPITIMTKZATP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-4-5-11(2)10-20-16-12(3)8-14(17)9-13(16)6-7-15(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid has a molecular weight of 341.25 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115962451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).