methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate

C17H26O4 — CID 71582910

IUPACmethyl 2-(3,5-dihydroxy-2-octylphenyl)acetate
SMILESCCCCCCCCc1c(O)cc(O)cc1CC(=O)OC
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3
InChIKeyZSWGQEWSHJUFSP-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.72
Rot. Bonds9

About methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate

methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate (PubChem CID 71582910) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dihydroxy-2-octylphenyl)acetate
PubChem CID71582910
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-(3,5-dihydroxy-2-octylphenyl)acetate
SMILESCCCCCCCCc1c(O)cc(O)cc1CC(=O)OC
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3
InChIKeyZSWGQEWSHJUFSP-UHFFFAOYSA-N
XLogP3.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.72
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

CID 2999413
CID 2999413
CID 5281576
CID 5281576
CID 78435
CID 78435
CID 65434
CID 65434
CID 160570
CID 160570
CID 6449999
CID 6449999
CID 5284645
CID 5284645
CID 6437352
CID 6437352
CID 22283
CID 22283
CID 108003
CID 108003
CID 68072
CID 68072
CID 10687292
CID 10687292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate?
The IUPAC name of methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate (CID 71582910) is methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate.
What is the SMILES notation for methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate?
The canonical SMILES for methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate is CCCCCCCCc1c(O)cc(O)cc1CC(=O)OC.
What is the InChIKey of methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate?
The InChIKey is ZSWGQEWSHJUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3.
What are the key properties of methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate?
methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate has a molecular weight of 294.39 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dihydroxy-2-octylphenyl)acetate is sourced from PubChem (CID 71582910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).