(2,4,6-trihydroxyphenyl) hexadecanoate

C22H36O5 — CID 70607644

IUPAC(2,4,6-trihydroxyphenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(O)cc(O)cc1O
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)27-22-19(24)16-18(23)17-20(22)25/h16-17,23-25H,2-15H2,1H3
InChIKeyGLKVSJDEWYWBPG-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.19
Rot. Bonds15

About (2,4,6-trihydroxyphenyl) hexadecanoate

(2,4,6-trihydroxyphenyl) hexadecanoate (PubChem CID 70607644) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2,4,6-trihydroxyphenyl) hexadecanoate.

Molecular Properties

Compound Name(2,4,6-trihydroxyphenyl) hexadecanoate
PubChem CID70607644
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(2,4,6-trihydroxyphenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(O)cc(O)cc1O
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)27-22-19(24)16-18(23)17-20(22)25/h16-17,23-25H,2-15H2,1H3
InChIKeyGLKVSJDEWYWBPG-UHFFFAOYSA-N
XLogP6.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[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-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
CID 142235727
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
CID 91501066
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trihydroxyphenyl) hexadecanoate?
The IUPAC name of (2,4,6-trihydroxyphenyl) hexadecanoate (CID 70607644) is (2,4,6-trihydroxyphenyl) hexadecanoate.
What is the SMILES notation for (2,4,6-trihydroxyphenyl) hexadecanoate?
The canonical SMILES for (2,4,6-trihydroxyphenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c(O)cc(O)cc1O.
What is the InChIKey of (2,4,6-trihydroxyphenyl) hexadecanoate?
The InChIKey is GLKVSJDEWYWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)27-22-19(24)16-18(23)17-20(22)25/h16-17,23-25H,2-15H2,1H3.
What are the key properties of (2,4,6-trihydroxyphenyl) hexadecanoate?
(2,4,6-trihydroxyphenyl) hexadecanoate has a molecular weight of 380.53 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trihydroxyphenyl) hexadecanoate is sourced from PubChem (CID 70607644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).