2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid

C23H26O4 — CID 150740302

IUPAC2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid
SMILESC=Cc1ccc(C(C(C)(C)Cc2ccccc2)C(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26O4/c1-5-16-11-13-18(14-12-16)19(23(4,20(24)25)21(26)27)22(2,3)15-17-9-7-6-8-10-17/h5-14,19H,1,15H2,2-4H3,(H,24,25)(H,26,27)
InChIKeyJTSBNXVMHONIOO-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.86
Rot. Bonds8

About 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid

2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid (PubChem CID 150740302) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid
PubChem CID150740302
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid
SMILESC=Cc1ccc(C(C(C)(C)Cc2ccccc2)C(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26O4/c1-5-16-11-13-18(14-12-16)19(23(4,20(24)25)21(26)27)22(2,3)15-17-9-7-6-8-10-17/h5-14,19H,1,15H2,2-4H3,(H,24,25)(H,26,27)
InChIKeyJTSBNXVMHONIOO-UHFFFAOYSA-N
XLogP4.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2,2,4,4-tetramethyl-1-phenylpentan-3-ol
CID 57049291
(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one
CID 11173014
4-ethenylbenzoic acid;styrene
CID 22341601
2-phenylethyl N-[2-(4-ethenylphenyl)propan-2-yl]carbamate
CID 59518640
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
chloroform;propan-2-one;styrene
CID 70453221
2,2-dimethylpropane-1,3-diol;styrene
CID 159255061
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid (CID 150740302) is 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid is C=Cc1ccc(C(C(C)(C)Cc2ccccc2)C(C)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid?
The InChIKey is JTSBNXVMHONIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-16-11-13-18(14-12-16)19(23(4,20(24)25)21(26)27)22(2,3)15-17-9-7-6-8-10-17/h5-14,19H,1,15H2,2-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid?
2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid has a molecular weight of 366.46 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethenylphenyl)-2,2-dimethyl-3-phenylpropyl]-2-methylpropanedioic acid is sourced from PubChem (CID 150740302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).