(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate

C19H27O3- — CID 6432878

IUPAC(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate
SMILESC/C(C(=O)[O-])=C(\Cc1ccc(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(17(21)22)14(18(2,3)4)10-13-8-9-16(20)15(11-13)19(5,6)7/h8-9,11,20H,10H2,1-7H3,(H,21,22)/p-1/b14-12-
InChIKeyDZOOKHXPUZLQPB-OWBHPGMISA-M
MW303.42 g/mol
LogP3.34
Rot. Bonds3

About (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate

(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate (PubChem CID 6432878) has the molecular formula C19H27O3- and a molecular weight of 303.42 g/mol. Its IUPAC name is (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Name(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate
PubChem CID6432878
Molecular FormulaC19H27O3-
Molecular Weight303.42 g/mol
Exact Mass303.20
IUPAC Name(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate
SMILESC/C(C(=O)[O-])=C(\Cc1ccc(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(17(21)22)14(18(2,3)4)10-13-8-9-16(20)15(11-13)19(5,6)7/h8-9,11,20H,10H2,1-7H3,(H,21,22)/p-1/b14-12-
InChIKeyDZOOKHXPUZLQPB-OWBHPGMISA-M
XLogP3.34
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate with MolForge

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Related Compounds

bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
2-(3-tert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylethanone
CID 22104765
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
CID 23341427
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one
CID 89308675
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
4-(3-tert-butyl-4-hydroxyphenyl)but-2-enamide
CID 87587241

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate?
The IUPAC name of (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate (CID 6432878) is (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate.
What is the SMILES notation for (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate?
The canonical SMILES for (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate is C/C(C(=O)[O-])=C(\Cc1ccc(O)c(C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate?
The InChIKey is DZOOKHXPUZLQPB-OWBHPGMISA-M. The full InChI is InChI=1S/C19H28O3/c1-12(17(21)22)14(18(2,3)4)10-13-8-9-16(20)15(11-13)19(5,6)7/h8-9,11,20H,10H2,1-7H3,(H,21,22)/p-1/b14-12-.
What are the key properties of (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate?
(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate has a molecular weight of 303.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 6432878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).