ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate

C15H22O4 — CID 87874631

IUPACethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
SMILESCCCCCc1cc(O)c(O)c(C(=O)OCC)c1C
InChIInChI=1S/C15H22O4/c1-4-6-7-8-11-9-12(16)14(17)13(10(11)3)15(18)19-5-2/h9,16-17H,4-8H2,1-3H3
InChIKeyJJGGFAXIBZESNZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate

ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate (PubChem CID 87874631) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
PubChem CID87874631
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
SMILESCCCCCc1cc(O)c(O)c(C(=O)OCC)c1C
InChIInChI=1S/C15H22O4/c1-4-6-7-8-11-9-12(16)14(17)13(10(11)3)15(18)19-5-2/h9,16-17H,4-8H2,1-3H3
InChIKeyJJGGFAXIBZESNZ-UHFFFAOYSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
CID 87859493

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate?
The IUPAC name of ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate (CID 87874631) is ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate?
The canonical SMILES for ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate is CCCCCc1cc(O)c(O)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate?
The InChIKey is JJGGFAXIBZESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-6-7-8-11-9-12(16)14(17)13(10(11)3)15(18)19-5-2/h9,16-17H,4-8H2,1-3H3.
What are the key properties of ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate?
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate has a molecular weight of 266.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate is sourced from PubChem (CID 87874631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).