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

C14H16O3 — CID 29017813

IUPAC(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-9H,10H2,1-2H3,(H,15,16)/b8-5+
InChIKeyVWGXUJRWFSNPCG-VMPITWQZSA-N
MW232.28 g/mol
LogP3.13
Rot. Bonds5

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

(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 29017813) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID29017813
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-9H,10H2,1-2H3,(H,15,16)/b8-5+
InChIKeyVWGXUJRWFSNPCG-VMPITWQZSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.13
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

3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
CID 10611366
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
CID 75050400
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (CID 29017813) is (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is CC(C)=CCOc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is VWGXUJRWFSNPCG-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-9H,10H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).