(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate

C28H42O4 — CID 142235727

IUPAC(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(CC)cc(O)c2cccc(O)c12
InChIInChI=1S/C28H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26(31)32-28-22(4-2)21-25(30)23-18-17-19-24(29)27(23)28/h17-19,21,29-30H,3-16,20H2,1-2H3
InChIKeyJVRYFOMXAYDOQW-UHFFFAOYSA-N
MW442.64 g/mol
LogP8.20
Rot. Bonds16

About (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate

(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate (PubChem CID 142235727) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate.

Molecular Properties

Compound Name(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
PubChem CID142235727
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(CC)cc(O)c2cccc(O)c12
InChIInChI=1S/C28H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26(31)32-28-22(4-2)21-25(30)23-18-17-19-24(29)27(23)28/h17-19,21,29-30H,3-16,20H2,1-2H3
InChIKeyJVRYFOMXAYDOQW-UHFFFAOYSA-N
XLogP8.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 58.20
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'}

Analyze (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate?
The IUPAC name of (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate (CID 142235727) is (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate.
What is the SMILES notation for (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate?
The canonical SMILES for (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c(CC)cc(O)c2cccc(O)c12.
What is the InChIKey of (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate?
The InChIKey is JVRYFOMXAYDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26(31)32-28-22(4-2)21-25(30)23-18-17-19-24(29)27(23)28/h17-19,21,29-30H,3-16,20H2,1-2H3.
What are the key properties of (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate?
(2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate has a molecular weight of 442.64 g/mol, XLogP of 8.20, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4,8-dihydroxynaphthalen-1-yl) hexadecanoate is sourced from PubChem (CID 142235727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).