2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate

C18H25NO3 — CID 3806115

IUPAC2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO3/c1-17(2,3)13-10-12(16(21)22-9-7-8-19)11-14(15(13)20)18(4,5)6/h10-11,20H,7,9H2,1-6H3
InChIKeyPARUSZDFMYJCBX-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.06
Rot. Bonds3

About 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate

2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 3806115) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID3806115
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO3/c1-17(2,3)13-10-12(16(21)22-9-7-8-19)11-14(15(13)20)18(4,5)6/h10-11,20H,7,9H2,1-6H3
InChIKeyPARUSZDFMYJCBX-UHFFFAOYSA-N
XLogP4.06
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
CID 15027734
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 71905182
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 3806115) is 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)OCCC#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is PARUSZDFMYJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2,3)13-10-12(16(21)22-9-7-8-19)11-14(15(13)20)18(4,5)6/h10-11,20H,7,9H2,1-6H3.
What are the key properties of 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate?
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 303.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 3806115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).