1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate

C21H32O5 — CID 46894610

IUPAC1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCc1c(C)cc(C(=O)OCC)c(C(=O)OC)c1O
InChIInChI=1S/C21H32O5/c1-5-7-8-9-10-11-12-13-16-15(3)14-17(20(23)26-6-2)18(19(16)22)21(24)25-4/h14,22H,5-13H2,1-4H3
InChIKeyAWEQBKOLOKHNAC-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.96
Rot. Bonds11

About 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate

1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate (PubChem CID 46894610) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
PubChem CID46894610
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCc1c(C)cc(C(=O)OCC)c(C(=O)OC)c1O
InChIInChI=1S/C21H32O5/c1-5-7-8-9-10-11-12-13-16-15(3)14-17(20(23)26-6-2)18(19(16)22)21(24)25-4/h14,22H,5-13H2,1-4H3
InChIKeyAWEQBKOLOKHNAC-UHFFFAOYSA-N
XLogP4.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
methyl 5-bromo-3-methoxy-2-pentylbenzoate
CID 46846009
pentyl 4-hydroxy-2,3,5-tripentylbenzoate
CID 175448275
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
CID 175217483

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate (CID 46894610) is 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate is CCCCCCCCCc1c(C)cc(C(=O)OCC)c(C(=O)OC)c1O.
What is the InChIKey of 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate?
The InChIKey is AWEQBKOLOKHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-7-8-9-10-11-12-13-16-15(3)14-17(20(23)26-6-2)18(19(16)22)21(24)25-4/h14,22H,5-13H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate has a molecular weight of 364.48 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-methyl 3-hydroxy-5-methyl-4-nonylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 46894610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).