3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid

C17H20O2 — CID 54175418

IUPAC3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid
SMILESC=C(C)Cc1cccc(CC(=C)C)c1C=CC(=O)O
InChIInChI=1S/C17H20O2/c1-12(2)10-14-6-5-7-15(11-13(3)4)16(14)8-9-17(18)19/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)
InChIKeyOXZAHMWXNUDFJA-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.02
Rot. Bonds6

About 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid

3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 54175418) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid
PubChem CID54175418
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid
SMILESC=C(C)Cc1cccc(CC(=C)C)c1C=CC(=O)O
InChIInChI=1S/C17H20O2/c1-12(2)10-14-6-5-7-15(11-13(3)4)16(14)8-9-17(18)19/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)
InChIKeyOXZAHMWXNUDFJA-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114069723
3-[2-[(E)-2-carboxyethenyl]-3-ethoxyphenyl]propanoic acid
CID 118847483
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid (CID 54175418) is 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid is C=C(C)Cc1cccc(CC(=C)C)c1C=CC(=O)O.
What is the InChIKey of 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is OXZAHMWXNUDFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-12(2)10-14-6-5-7-15(11-13(3)4)16(14)8-9-17(18)19/h5-9H,1,3,10-11H2,2,4H3,(H,18,19).
What are the key properties of 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid?
3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54175418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).