2-heptylundecyl 2-(2-methylphenyl)propanoate

C28H48O2 — CID 140794907

IUPAC2-heptylundecyl 2-(2-methylphenyl)propanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)C(C)c1ccccc1C
InChIInChI=1S/C28H48O2/c1-5-7-9-11-12-14-16-21-26(20-15-13-10-8-6-2)23-30-28(29)25(4)27-22-18-17-19-24(27)3/h17-19,22,25-26H,5-16,20-21,23H2,1-4H3
InChIKeyUPGVWACQFGOGNV-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.76
Rot. Bonds18

About 2-heptylundecyl 2-(2-methylphenyl)propanoate

2-heptylundecyl 2-(2-methylphenyl)propanoate (PubChem CID 140794907) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-heptylundecyl 2-(2-methylphenyl)propanoate.

Molecular Properties

Compound Name2-heptylundecyl 2-(2-methylphenyl)propanoate
PubChem CID140794907
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2-heptylundecyl 2-(2-methylphenyl)propanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)C(C)c1ccccc1C
InChIInChI=1S/C28H48O2/c1-5-7-9-11-12-14-16-21-26(20-15-13-10-8-6-2)23-30-28(29)25(4)27-22-18-17-19-24(27)3/h17-19,22,25-26H,5-16,20-21,23H2,1-4H3
InChIKeyUPGVWACQFGOGNV-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
CID 21267009
CID 21267009
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
octyl 2-[2-(2-methylphenyl)phenyl]propanoate
CID 174522332
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2-methylphenyl)nonan-1-amine
CID 63412316
2-hexyldecyl 2-ethylbenzoate
CID 139434549
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 2-(2-methylphenyl)propanoate?
The IUPAC name of 2-heptylundecyl 2-(2-methylphenyl)propanoate (CID 140794907) is 2-heptylundecyl 2-(2-methylphenyl)propanoate.
What is the SMILES notation for 2-heptylundecyl 2-(2-methylphenyl)propanoate?
The canonical SMILES for 2-heptylundecyl 2-(2-methylphenyl)propanoate is CCCCCCCCCC(CCCCCCC)COC(=O)C(C)c1ccccc1C.
What is the InChIKey of 2-heptylundecyl 2-(2-methylphenyl)propanoate?
The InChIKey is UPGVWACQFGOGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-5-7-9-11-12-14-16-21-26(20-15-13-10-8-6-2)23-30-28(29)25(4)27-22-18-17-19-24(27)3/h17-19,22,25-26H,5-16,20-21,23H2,1-4H3.
What are the key properties of 2-heptylundecyl 2-(2-methylphenyl)propanoate?
2-heptylundecyl 2-(2-methylphenyl)propanoate has a molecular weight of 416.69 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 2-(2-methylphenyl)propanoate is sourced from PubChem (CID 140794907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).