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

C15H17BrO3 — CID 112621446

IUPAC(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
SMILESC=C(CC)COc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C15H17BrO3/c1-4-10(2)9-19-15-11(3)7-13(16)8-12(15)5-6-14(17)18/h5-8H,2,4,9H2,1,3H3,(H,17,18)/b6-5+
InChIKeyLVPDWANCNDRWTA-AATRIKPKSA-N
MW325.20 g/mol
LogP4.20
Rot. Bonds6

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

(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid (PubChem CID 112621446) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
PubChem CID112621446
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
SMILESC=C(CC)COc1c(C)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C15H17BrO3/c1-4-10(2)9-19-15-11(3)7-13(16)8-12(15)5-6-14(17)18/h5-8H,2,4,9H2,1,3H3,(H,17,18)/b6-5+
InChIKeyLVPDWANCNDRWTA-AATRIKPKSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(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-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(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
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid (CID 112621446) is (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid is C=C(CC)COc1c(C)cc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The InChIKey is LVPDWANCNDRWTA-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-4-10(2)9-19-15-11(3)7-13(16)8-12(15)5-6-14(17)18/h5-8H,2,4,9H2,1,3H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid has a molecular weight of 325.20 g/mol, XLogP of 4.20, 6 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-methylidenebutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112621446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).