methyl 2-heptyl-4,6-dihydroxybenzoate

C15H22O4 — CID 14581930

IUPACmethyl 2-heptyl-4,6-dihydroxybenzoate
SMILESCCCCCCCc1cc(O)cc(O)c1C(=O)OC
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-11-9-12(16)10-13(17)14(11)15(18)19-2/h9-10,16-17H,3-8H2,1-2H3
InChIKeyUXZJWFSSCUTTBN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.40
Rot. Bonds7

About methyl 2-heptyl-4,6-dihydroxybenzoate

methyl 2-heptyl-4,6-dihydroxybenzoate (PubChem CID 14581930) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-heptyl-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-heptyl-4,6-dihydroxybenzoate
PubChem CID14581930
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 2-heptyl-4,6-dihydroxybenzoate
SMILESCCCCCCCc1cc(O)cc(O)c1C(=O)OC
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-11-9-12(16)10-13(17)14(11)15(18)19-2/h9-10,16-17H,3-8H2,1-2H3
InChIKeyUXZJWFSSCUTTBN-UHFFFAOYSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
CID 171777033
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746

Frequently Asked Questions

What is the IUPAC name of methyl 2-heptyl-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-heptyl-4,6-dihydroxybenzoate (CID 14581930) is methyl 2-heptyl-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-heptyl-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-heptyl-4,6-dihydroxybenzoate is CCCCCCCc1cc(O)cc(O)c1C(=O)OC.
What is the InChIKey of methyl 2-heptyl-4,6-dihydroxybenzoate?
The InChIKey is UXZJWFSSCUTTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-5-6-7-8-11-9-12(16)10-13(17)14(11)15(18)19-2/h9-10,16-17H,3-8H2,1-2H3.
What are the key properties of methyl 2-heptyl-4,6-dihydroxybenzoate?
methyl 2-heptyl-4,6-dihydroxybenzoate has a molecular weight of 266.34 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-heptyl-4,6-dihydroxybenzoate is sourced from PubChem (CID 14581930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).