2,6-ditert-butylphenol;6-methylheptyl propanoate

C25H44O3 — CID 175093324

IUPAC2,6-ditert-butylphenol;6-methylheptyl propanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OCCCCCC(C)C
InChIInChI=1S/C14H22O.C11H22O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-4-11(12)13-9-7-5-6-8-10(2)3/h7-9,15H,1-6H3;10H,4-9H2,1-3H3
InChIKeyKPTFYMZKODQKBR-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.14
Rot. Bonds7

About 2,6-ditert-butylphenol;6-methylheptyl propanoate

2,6-ditert-butylphenol;6-methylheptyl propanoate (PubChem CID 175093324) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 2,6-ditert-butylphenol;6-methylheptyl propanoate.

Molecular Properties

Compound Name2,6-ditert-butylphenol;6-methylheptyl propanoate
PubChem CID175093324
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name2,6-ditert-butylphenol;6-methylheptyl propanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OCCCCCC(C)C
InChIInChI=1S/C14H22O.C11H22O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-4-11(12)13-9-7-5-6-8-10(2)3/h7-9,15H,1-6H3;10H,4-9H2,1-3H3
InChIKeyKPTFYMZKODQKBR-UHFFFAOYSA-N
XLogP7.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
CID 174634273
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377
bis(6-methylheptyl) propanedioate
CID 141192474
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
6-methylheptyl 3-tert-butyl-3-(4-hydroxyphenyl)-4,4-dimethylpentanoate
CID 175136112
14-propanoyloxytetradecyl propanoate
CID 100931915
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylphenol;6-methylheptyl propanoate?
The IUPAC name of 2,6-ditert-butylphenol;6-methylheptyl propanoate (CID 175093324) is 2,6-ditert-butylphenol;6-methylheptyl propanoate.
What is the SMILES notation for 2,6-ditert-butylphenol;6-methylheptyl propanoate?
The canonical SMILES for 2,6-ditert-butylphenol;6-methylheptyl propanoate is CC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OCCCCCC(C)C.
What is the InChIKey of 2,6-ditert-butylphenol;6-methylheptyl propanoate?
The InChIKey is KPTFYMZKODQKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C11H22O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-4-11(12)13-9-7-5-6-8-10(2)3/h7-9,15H,1-6H3;10H,4-9H2,1-3H3.
What are the key properties of 2,6-ditert-butylphenol;6-methylheptyl propanoate?
2,6-ditert-butylphenol;6-methylheptyl propanoate has a molecular weight of 392.62 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylphenol;6-methylheptyl propanoate is sourced from PubChem (CID 175093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).