(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid

C14H18O2 — CID 126760295

IUPAC(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
SMILESCCC(CC)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18O2/c1-3-12(4-2)13-7-5-6-11(10-13)8-9-14(15)16/h5-10,12H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyHZLHSAGYNFUZIO-CMDGGOBGSA-N
MW218.30 g/mol
LogP3.69
Rot. Bonds5

About (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid

(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid (PubChem CID 126760295) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
PubChem CID126760295
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
SMILESCCC(CC)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18O2/c1-3-12(4-2)13-7-5-6-11(10-13)8-9-14(15)16/h5-10,12H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyHZLHSAGYNFUZIO-CMDGGOBGSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
CID 174889683
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
ethanol;3-phenylprop-2-enoic acid
CID 158830805
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid (CID 126760295) is (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid is CCC(CC)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid?
The InChIKey is HZLHSAGYNFUZIO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-12(4-2)13-7-5-6-11(10-13)8-9-14(15)16/h5-10,12H,3-4H2,1-2H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid?
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 126760295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).