2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate

C15H18O5-2 — CID 18414820

IUPAC2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
SMILESCc1cc(CC(C(=O)[O-])C(=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C15H20O5/c1-8-5-9(6-10(13(17)18)14(19)20)7-11(12(8)16)15(2,3)4/h5,7,10,16H,6H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeyAYHCRODGWSHDAZ-UHFFFAOYSA-L
MW278.30 g/mol
LogP-0.34
Rot. Bonds4

About 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate

2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate (PubChem CID 18414820) has the molecular formula C15H18O5-2 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
PubChem CID18414820
Molecular FormulaC15H18O5-2
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
SMILESCc1cc(CC(C(=O)[O-])C(=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C15H20O5/c1-8-5-9(6-10(13(17)18)14(19)20)7-11(12(8)16)15(2,3)4/h5,7,10,16H,6H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeyAYHCRODGWSHDAZ-UHFFFAOYSA-L
XLogP-0.34
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
CID 23341427
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 160596622

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate?
The IUPAC name of 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate (CID 18414820) is 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate.
What is the SMILES notation for 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate?
The canonical SMILES for 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate is Cc1cc(CC(C(=O)[O-])C(=O)[O-])cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate?
The InChIKey is AYHCRODGWSHDAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20O5/c1-8-5-9(6-10(13(17)18)14(19)20)7-11(12(8)16)15(2,3)4/h5,7,10,16H,6H2,1-4H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate?
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate has a molecular weight of 278.30 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 18414820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).