butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate

C21H34O3 — CID 174975503

IUPACbutyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
SMILESCCCCOC(=O)C(c1ccccc1)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-8-9-15-24-18(22)17(16-13-11-10-12-14-16)21(23,19(2,3)4)20(5,6)7/h10-14,17,23H,8-9,15H2,1-7H3
InChIKeyQDVNMZJXTVLOSH-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.94
Rot. Bonds6

About butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate

butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate (PubChem CID 174975503) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate.

Molecular Properties

Compound Namebutyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
PubChem CID174975503
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namebutyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
SMILESCCCCOC(=O)C(c1ccccc1)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-8-9-15-24-18(22)17(16-13-11-10-12-14-16)21(23,19(2,3)4)20(5,6)7/h10-14,17,23H,8-9,15H2,1-7H3
InChIKeyQDVNMZJXTVLOSH-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.94
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

butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
pentyl (2S)-2-phenylpropanoate
CID 70845237
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842

Frequently Asked Questions

What is the IUPAC name of butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The IUPAC name of butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate (CID 174975503) is butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate.
What is the SMILES notation for butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The canonical SMILES for butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate is CCCCOC(=O)C(c1ccccc1)C(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The InChIKey is QDVNMZJXTVLOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-8-9-15-24-18(22)17(16-13-11-10-12-14-16)21(23,19(2,3)4)20(5,6)7/h10-14,17,23H,8-9,15H2,1-7H3.
What are the key properties of butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate?
butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate has a molecular weight of 334.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate is sourced from PubChem (CID 174975503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).