hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate

C19H30O3 — CID 141071609

IUPAChexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
SMILESCCCCCCOC(=O)C(O)(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H30O3/c1-5-6-7-11-14-22-17(20)19(21,15-18(2,3)4)16-12-9-8-10-13-16/h8-10,12-13,21H,5-7,11,14-15H2,1-4H3
InChIKeyNRHNMHOFOBMBQN-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.43
Rot. Bonds8

About hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate

hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate (PubChem CID 141071609) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate.

Molecular Properties

Compound Namehexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
PubChem CID141071609
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namehexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
SMILESCCCCCCOC(=O)C(O)(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H30O3/c1-5-6-7-11-14-22-17(20)19(21,15-18(2,3)4)16-12-9-8-10-13-16/h8-10,12-13,21H,5-7,11,14-15H2,1-4H3
InChIKeyNRHNMHOFOBMBQN-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.43
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 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
1-octadecoxy-1-phenylethanol
CID 175437177
octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
CID 54485197

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The IUPAC name of hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate (CID 141071609) is hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate.
What is the SMILES notation for hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The canonical SMILES for hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate is CCCCCCOC(=O)C(O)(CC(C)(C)C)c1ccccc1.
What is the InChIKey of hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate?
The InChIKey is NRHNMHOFOBMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-6-7-11-14-22-17(20)19(21,15-18(2,3)4)16-12-9-8-10-13-16/h8-10,12-13,21H,5-7,11,14-15H2,1-4H3.
What are the key properties of hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate?
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate has a molecular weight of 306.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate is sourced from PubChem (CID 141071609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).