2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane

C19H29O3- — CID 18542035

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
SMILESC.C=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-]
InChIInChI=1S/C18H26O3.CH4/c1-11(16(20)21)8-12-9-13(17(2,3)4)15(19)14(10-12)18(5,6)7;/h9-10,19H,1,8H2,2-7H3,(H,20,21);1H4/p-1
InChIKeyDIQZGCCQHMIOLR-UHFFFAOYSA-M
MW305.44 g/mol
LogP3.47
Rot. Bonds3

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane (PubChem CID 18542035) has the molecular formula C19H29O3- and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
PubChem CID18542035
Molecular FormulaC19H29O3-
Molecular Weight305.44 g/mol
Exact Mass305.21
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
SMILESC.C=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-]
InChIInChI=1S/C18H26O3.CH4/c1-11(16(20)21)8-12-9-13(17(2,3)4)15(19)14(10-12)18(5,6)7;/h9-10,19H,1,8H2,2-7H3,(H,20,21);1H4/p-1
InChIKeyDIQZGCCQHMIOLR-UHFFFAOYSA-M
XLogP3.47
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;tetrakis(2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoic acid);methane
CID 160550181
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
CID 57195252
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
N-(1-aminopropan-2-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetamide
CID 22104699

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane (CID 18542035) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane is C.C=C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-].
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane?
The InChIKey is DIQZGCCQHMIOLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O3.CH4/c1-11(16(20)21)8-12-9-13(17(2,3)4)15(19)14(10-12)18(5,6)7;/h9-10,19H,1,8H2,2-7H3,(H,20,21);1H4/p-1.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane has a molecular weight of 305.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane is sourced from PubChem (CID 18542035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).