(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid

C13H16O3 — CID 174443651

IUPAC(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid
SMILESCc1cc(CO)c(C/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H16O3/c1-9-6-11(4-3-5-13(15)16)12(8-14)7-10(9)2/h3,5-7,14H,4,8H2,1-2H3,(H,15,16)/b5-3+
InChIKeyXISMSMXWUQEECN-HWKANZROSA-N
MW220.27 g/mol
LogP1.98
Rot. Bonds4

About (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid

(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid (PubChem CID 174443651) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid
PubChem CID174443651
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid
SMILESCc1cc(CO)c(C/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H16O3/c1-9-6-11(4-3-5-13(15)16)12(8-14)7-10(9)2/h3,5-7,14H,4,8H2,1-2H3,(H,15,16)/b5-3+
InChIKeyXISMSMXWUQEECN-HWKANZROSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
CID 116866032
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
CID 116866031
4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628674
2-(4,5-dimethyl-2-prop-2-enylphenyl)ethanol
CID 158833372
(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid
CID 174173300
(E)-4-(1-benzofuran-3-yl)but-2-enoic acid
CID 116866079
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid
CID 174788468
(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid
CID 176715175
(E)-5-(2-hydroxy-5-methylphenyl)pent-3-en-2-one
CID 139494540

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid (CID 174443651) is (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid is Cc1cc(CO)c(C/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid?
The InChIKey is XISMSMXWUQEECN-HWKANZROSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-6-11(4-3-5-13(15)16)12(8-14)7-10(9)2/h3,5-7,14H,4,8H2,1-2H3,(H,15,16)/b5-3+.
What are the key properties of (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid?
(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid is sourced from PubChem (CID 174443651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).