(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid

C14H15ClO3 — CID 51003400

IUPAC(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO3/c1-10(2)7-8-18-13-5-3-11(9-12(13)15)4-6-14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyIOOQARGZXISUBB-GQCTYLIASA-N
MW266.72 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 51003400) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID51003400
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO3/c1-10(2)7-8-18-13-5-3-11(9-12(13)15)4-6-14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyIOOQARGZXISUBB-GQCTYLIASA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (CID 51003400) is (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is CC(C)=CCOc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is IOOQARGZXISUBB-GQCTYLIASA-N. The full InChI is InChI=1S/C14H15ClO3/c1-10(2)7-8-18-13-5-3-11(9-12(13)15)4-6-14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 51003400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).