[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate

C23H38O3 — CID 155685112

IUPAC[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-13-21(25)26-20-17-18(2)16-19(3)22(20)23(4,5)14-15-24/h16-17,24H,6-15H2,1-5H3
InChIKeyMMYGPSCDOJLKHK-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.01
Rot. Bonds12

About [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate

[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate (PubChem CID 155685112) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
PubChem CID155685112
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-13-21(25)26-20-17-18(2)16-19(3)22(20)23(4,5)14-15-24/h16-17,24H,6-15H2,1-5H3
InChIKeyMMYGPSCDOJLKHK-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate
CID 138688372
(2,3,5-trimethylphenyl) octanoate
CID 177246695
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
CID 18521566
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 122589315
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate?
The IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate (CID 155685112) is [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate.
What is the SMILES notation for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate?
The canonical SMILES for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate is CCCCCCCCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO.
What is the InChIKey of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate?
The InChIKey is MMYGPSCDOJLKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-6-7-8-9-10-11-12-13-21(25)26-20-17-18(2)16-19(3)22(20)23(4,5)14-15-24/h16-17,24H,6-15H2,1-5H3.
What are the key properties of [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate?
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate has a molecular weight of 362.55 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate is sourced from PubChem (CID 155685112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).