ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate

C20H32O5 — CID 174391670

IUPACethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate
SMILESCCOC(=O)C(CCCCCCCC(O)CC)c1cc(O)cc(O)c1
InChIInChI=1S/C20H32O5/c1-3-16(21)10-8-6-5-7-9-11-19(20(24)25-4-2)15-12-17(22)14-18(23)13-15/h12-14,16,19,21-23H,3-11H2,1-2H3
InChIKeyMDTIJKGRMRKWIQ-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.25
Rot. Bonds12

About ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate

ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate (PubChem CID 174391670) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate
PubChem CID174391670
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nameethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate
SMILESCCOC(=O)C(CCCCCCCC(O)CC)c1cc(O)cc(O)c1
InChIInChI=1S/C20H32O5/c1-3-16(21)10-8-6-5-7-9-11-19(20(24)25-4-2)15-12-17(22)14-18(23)13-15/h12-14,16,19,21-23H,3-11H2,1-2H3
InChIKeyMDTIJKGRMRKWIQ-UHFFFAOYSA-N
XLogP4.25
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
2-(3,5-dihydroxyphenyl)pentanamide
CID 139605066
ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
CID 139121434
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
dodecan-3-ol;propane
CID 159624658
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
5-(2-hydroxyheptadecyl)benzene-1,3-diol
CID 15775325
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
CID 107706335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate?
The IUPAC name of ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate (CID 174391670) is ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate.
What is the SMILES notation for ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate?
The canonical SMILES for ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate is CCOC(=O)C(CCCCCCCC(O)CC)c1cc(O)cc(O)c1.
What is the InChIKey of ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate?
The InChIKey is MDTIJKGRMRKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-16(21)10-8-6-5-7-9-11-19(20(24)25-4-2)15-12-17(22)14-18(23)13-15/h12-14,16,19,21-23H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate?
ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate has a molecular weight of 352.47 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate is sourced from PubChem (CID 174391670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).