(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid

C19H28O3 — CID 170873208

IUPAC(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1c(/C=C(\C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(17(20)21)9-13-10-14(18(2,3)4)11-15(16(13)22-8)19(5,6)7/h9-11H,1-8H3,(H,20,21)/b12-9+
InChIKeyXTUNKFVXNAGTDU-FMIVXFBMSA-N
MW304.43 g/mol
LogP4.78
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873208) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873208
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1c(/C=C(\C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(17(20)21)9-13-10-14(18(2,3)4)11-15(16(13)22-8)19(5,6)7/h9-11H,1-8H3,(H,20,21)/b12-9+
InChIKeyXTUNKFVXNAGTDU-FMIVXFBMSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
(E)-3-(2-methoxy-3,5-dimethylphenyl)-2-methylprop-2-enoic acid
CID 116866127
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
CID 58531885
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87872041
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87871950
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
CID 91607907
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
1,5-ditert-butyl-3-chloro-2-methoxybenzene
CID 154097245
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate
CID 23540339
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid
CID 90706399

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid (CID 170873208) is (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid is COc1c(/C=C(\C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is XTUNKFVXNAGTDU-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(17(20)21)9-13-10-14(18(2,3)4)11-15(16(13)22-8)19(5,6)7/h9-11H,1-8H3,(H,20,21)/b12-9+.
What are the key properties of (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 304.43 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).