4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate

C24H40O3 — CID 158966534

IUPAC4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C14H26O2.C10H14O/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h9H2,1-8H3;4-8,11H,3H2,1-2H3
InChIKeyJNGUZPCXSOVZGX-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.01
Rot. Bonds6

About 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate

4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate (PubChem CID 158966534) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
PubChem CID158966534
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C14H26O2.C10H14O/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h9H2,1-8H3;4-8,11H,3H2,1-2H3
InChIKeyJNGUZPCXSOVZGX-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate (CID 158966534) is 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(C)=C(C)C.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
The InChIKey is JNGUZPCXSOVZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C10H14O/c1-9-13(5,6)12(15)16-14(7,8)11(4)10(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h9H2,1-8H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate has a molecular weight of 376.58 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158966534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).