hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate

C33H50O4 — CID 58625687

IUPAChexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(C(C)(C)c2ccccc2)cc1O
InChIInChI=1S/C33H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37-32(36)25-27-24-31(35)29(26-30(27)34)33(2,3)28-21-18-17-19-22-28/h17-19,21-22,24,26,34-35H,4-16,20,23,25H2,1-3H3
InChIKeyGXMZBLQLKUWUQO-UHFFFAOYSA-N
MW510.76 g/mol
LogP8.99
Rot. Bonds19

About hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate

hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate (PubChem CID 58625687) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namehexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate
PubChem CID58625687
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namehexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(C(C)(C)c2ccccc2)cc1O
InChIInChI=1S/C33H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37-32(36)25-27-24-31(35)29(26-30(27)34)33(2,3)28-21-18-17-19-22-28/h17-19,21-22,24,26,34-35H,4-16,20,23,25H2,1-3H3
InChIKeyGXMZBLQLKUWUQO-UHFFFAOYSA-N
XLogP8.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
octyl 2-phenylacetate;oxophosphanium
CID 160645862
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
decyl 2-(4-phenylphenyl)acetate
CID 121280824
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate?
The IUPAC name of hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate (CID 58625687) is hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate.
What is the SMILES notation for hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate?
The canonical SMILES for hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate is CCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(C(C)(C)c2ccccc2)cc1O.
What is the InChIKey of hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate?
The InChIKey is GXMZBLQLKUWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37-32(36)25-27-24-31(35)29(26-30(27)34)33(2,3)28-21-18-17-19-22-28/h17-19,21-22,24,26,34-35H,4-16,20,23,25H2,1-3H3.
What are the key properties of hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate?
hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate has a molecular weight of 510.76 g/mol, XLogP of 8.99, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate is sourced from PubChem (CID 58625687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).