(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

C14H18O2 — CID 82285492

IUPAC(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H18O2/c1-8-6-9(2)12(5)14(11(8)4)10(3)7-13(15)16/h6-7H,1-5H3,(H,15,16)/b10-7+
InChIKeyFCMQELMWLMALRH-JXMROGBWSA-N
MW218.30 g/mol
LogP3.41
Rot. Bonds2

About (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (PubChem CID 82285492) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
PubChem CID82285492
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H18O2/c1-8-6-9(2)12(5)14(11(8)4)10(3)7-13(15)16/h6-7H,1-5H3,(H,15,16)/b10-7+
InChIKeyFCMQELMWLMALRH-JXMROGBWSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.41
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

(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
CID 82282536
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
CID 82469980
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734
(Z)-3-cyano-3-(3,4,5-trimethylphenyl)prop-2-enoic acid
CID 19766822
(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 116940848
2-iodyl-3,5,6-trimethylbenzoic acid
CID 23357914

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (CID 82285492) is (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
The InChIKey is FCMQELMWLMALRH-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-6-9(2)12(5)14(11(8)4)10(3)7-13(15)16/h6-7H,1-5H3,(H,15,16)/b10-7+.
What are the key properties of (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is sourced from PubChem (CID 82285492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).