4-phenylbutyl 2-heptylundecanoate

C28H48O2 — CID 129279311

IUPAC4-phenylbutyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCCCc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-5-7-9-10-12-17-24-27(23-16-11-8-6-4-2)28(29)30-25-19-18-22-26-20-14-13-15-21-26/h13-15,20-21,27H,3-12,16-19,22-25H2,1-2H3
InChIKeyXMIJGSXRAUCVLF-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.67
Rot. Bonds20

About 4-phenylbutyl 2-heptylundecanoate

4-phenylbutyl 2-heptylundecanoate (PubChem CID 129279311) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 4-phenylbutyl 2-heptylundecanoate.

Molecular Properties

Compound Name4-phenylbutyl 2-heptylundecanoate
PubChem CID129279311
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name4-phenylbutyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCCCc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-5-7-9-10-12-17-24-27(23-16-11-8-6-4-2)28(29)30-25-19-18-22-26-20-14-13-15-21-26/h13-15,20-21,27H,3-12,16-19,22-25H2,1-2H3
InChIKeyXMIJGSXRAUCVLF-UHFFFAOYSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.67
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

4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
heptyl 7-phenylheptyl carbonate
CID 67251382
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
benzyl 2-decyldodecanoate
CID 129279401
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 2-heptylundecanoate?
The IUPAC name of 4-phenylbutyl 2-heptylundecanoate (CID 129279311) is 4-phenylbutyl 2-heptylundecanoate.
What is the SMILES notation for 4-phenylbutyl 2-heptylundecanoate?
The canonical SMILES for 4-phenylbutyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl 2-heptylundecanoate?
The InChIKey is XMIJGSXRAUCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-3-5-7-9-10-12-17-24-27(23-16-11-8-6-4-2)28(29)30-25-19-18-22-26-20-14-13-15-21-26/h13-15,20-21,27H,3-12,16-19,22-25H2,1-2H3.
What are the key properties of 4-phenylbutyl 2-heptylundecanoate?
4-phenylbutyl 2-heptylundecanoate has a molecular weight of 416.69 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 2-heptylundecanoate is sourced from PubChem (CID 129279311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).