(2,6-dihydroxyphenyl) octadecanoate

C24H40O4 — CID 67788955

IUPAC(2,6-dihydroxyphenyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h17-19,25-26H,2-16,20H2,1H3
InChIKeyVOMXGAWQHWSTHL-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.26
Rot. Bonds17

About (2,6-dihydroxyphenyl) octadecanoate

(2,6-dihydroxyphenyl) octadecanoate (PubChem CID 67788955) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl) octadecanoate.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl) octadecanoate
PubChem CID67788955
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2,6-dihydroxyphenyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h17-19,25-26H,2-16,20H2,1H3
InChIKeyVOMXGAWQHWSTHL-UHFFFAOYSA-N
XLogP7.26
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 ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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) (Z)-octadec-9-enoate
CID 70294873
(2,6-dihydroxyphenyl) butanoate
CID 91363565
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
CID 142235727
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl) octadecanoate?
The IUPAC name of (2,6-dihydroxyphenyl) octadecanoate (CID 67788955) is (2,6-dihydroxyphenyl) octadecanoate.
What is the SMILES notation for (2,6-dihydroxyphenyl) octadecanoate?
The canonical SMILES for (2,6-dihydroxyphenyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1c(O)cccc1O.
What is the InChIKey of (2,6-dihydroxyphenyl) octadecanoate?
The InChIKey is VOMXGAWQHWSTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h17-19,25-26H,2-16,20H2,1H3.
What are the key properties of (2,6-dihydroxyphenyl) octadecanoate?
(2,6-dihydroxyphenyl) octadecanoate has a molecular weight of 392.58 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl) octadecanoate is sourced from PubChem (CID 67788955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).