hexadecyl 2-(3,5-dihydroxyphenyl)acetate

C24H40O4 — CID 155147414

IUPAChexadecyl 2-(3,5-dihydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-24(27)19-21-17-22(25)20-23(26)18-21/h17-18,20,25-26H,2-16,19H2,1H3
InChIKeyNLJKXIDUKHCXKS-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.66
Rot. Bonds17

About hexadecyl 2-(3,5-dihydroxyphenyl)acetate

hexadecyl 2-(3,5-dihydroxyphenyl)acetate (PubChem CID 155147414) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is hexadecyl 2-(3,5-dihydroxyphenyl)acetate.

Molecular Properties

Compound Namehexadecyl 2-(3,5-dihydroxyphenyl)acetate
PubChem CID155147414
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namehexadecyl 2-(3,5-dihydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-24(27)19-21-17-22(25)20-23(26)18-21/h17-18,20,25-26H,2-16,19H2,1H3
InChIKeyNLJKXIDUKHCXKS-UHFFFAOYSA-N
XLogP6.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
octyl 2-phenylacetate;oxophosphanium
CID 160645862
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
decyl 2-(4-phenylphenyl)acetate
CID 121280824
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
CID 135071124
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(3,5-dihydroxyphenyl)acetate?
The IUPAC name of hexadecyl 2-(3,5-dihydroxyphenyl)acetate (CID 155147414) is hexadecyl 2-(3,5-dihydroxyphenyl)acetate.
What is the SMILES notation for hexadecyl 2-(3,5-dihydroxyphenyl)acetate?
The canonical SMILES for hexadecyl 2-(3,5-dihydroxyphenyl)acetate is CCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of hexadecyl 2-(3,5-dihydroxyphenyl)acetate?
The InChIKey is NLJKXIDUKHCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-24(27)19-21-17-22(25)20-23(26)18-21/h17-18,20,25-26H,2-16,19H2,1H3.
What are the key properties of hexadecyl 2-(3,5-dihydroxyphenyl)acetate?
hexadecyl 2-(3,5-dihydroxyphenyl)acetate has a molecular weight of 392.58 g/mol, XLogP of 6.66, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(3,5-dihydroxyphenyl)acetate is sourced from PubChem (CID 155147414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).