[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate

C21H32O4 — CID 177246707

IUPAC[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCC)c1
InChIInChI=1S/C21H32O4/c1-6-8-10-16(4)20(22)24-18-12-15(3)13-19(14-18)25-21(23)17(5)11-9-7-2/h12-14,16-17H,6-11H2,1-5H3
InChIKeyOUQUKWVUUOTFAM-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.46
Rot. Bonds10

About [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate

[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate (PubChem CID 177246707) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate.

Molecular Properties

Compound Name[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
PubChem CID177246707
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCC)c1
InChIInChI=1S/C21H32O4/c1-6-8-10-16(4)20(22)24-18-12-15(3)13-19(14-18)25-21(23)17(5)11-9-7-2/h12-14,16-17H,6-11H2,1-5H3
InChIKeyOUQUKWVUUOTFAM-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate?
The IUPAC name of [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate (CID 177246707) is [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate.
What is the SMILES notation for [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate?
The canonical SMILES for [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate is CCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCC)c1.
What is the InChIKey of [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate?
The InChIKey is OUQUKWVUUOTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-8-10-16(4)20(22)24-18-12-15(3)13-19(14-18)25-21(23)17(5)11-9-7-2/h12-14,16-17H,6-11H2,1-5H3.
What are the key properties of [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate?
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate has a molecular weight of 348.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate is sourced from PubChem (CID 177246707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).