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

C14H15ClO3 — CID 114472912

IUPAC(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(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/h3-6,9H,1,7-8H2,2H3,(H,16,17)/b6-4+
InChIKeyNEBOCYUXRADTKZ-GQCTYLIASA-N
MW266.72 g/mol
LogP3.78
Rot. Bonds6

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

(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid (PubChem CID 114472912) 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-3-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
PubChem CID114472912
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(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/h3-6,9H,1,7-8H2,2H3,(H,16,17)/b6-4+
InChIKeyNEBOCYUXRADTKZ-GQCTYLIASA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid (CID 114472912) is (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid is C=C(C)CCOc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is NEBOCYUXRADTKZ-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/h3-6,9H,1,7-8H2,2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.78, 6 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-3-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114472912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).