3-phenylpropyl 2-heptylundecanoate

C27H46O2 — CID 129279131

IUPAC3-phenylpropyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCCc1ccccc1
InChIInChI=1S/C27H46O2/c1-3-5-7-9-10-12-17-23-26(22-16-11-8-6-4-2)27(28)29-24-18-21-25-19-14-13-15-20-25/h13-15,19-20,26H,3-12,16-18,21-24H2,1-2H3
InChIKeyAQNOQDMULUHLAL-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.28
Rot. Bonds19

About 3-phenylpropyl 2-heptylundecanoate

3-phenylpropyl 2-heptylundecanoate (PubChem CID 129279131) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-phenylpropyl 2-heptylundecanoate.

Molecular Properties

Compound Name3-phenylpropyl 2-heptylundecanoate
PubChem CID129279131
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name3-phenylpropyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCCc1ccccc1
InChIInChI=1S/C27H46O2/c1-3-5-7-9-10-12-17-23-26(22-16-11-8-6-4-2)27(28)29-24-18-21-25-19-14-13-15-20-25/h13-15,19-20,26H,3-12,16-18,21-24H2,1-2H3
InChIKeyAQNOQDMULUHLAL-UHFFFAOYSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.28
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-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
benzyl 2-decyldodecanoate
CID 129279401
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
benzyl 2-propyldecanoate
CID 175305414
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-heptylundecanoate?
The IUPAC name of 3-phenylpropyl 2-heptylundecanoate (CID 129279131) is 3-phenylpropyl 2-heptylundecanoate.
What is the SMILES notation for 3-phenylpropyl 2-heptylundecanoate?
The canonical SMILES for 3-phenylpropyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-heptylundecanoate?
The InChIKey is AQNOQDMULUHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-3-5-7-9-10-12-17-23-26(22-16-11-8-6-4-2)27(28)29-24-18-21-25-19-14-13-15-20-25/h13-15,19-20,26H,3-12,16-18,21-24H2,1-2H3.
What are the key properties of 3-phenylpropyl 2-heptylundecanoate?
3-phenylpropyl 2-heptylundecanoate has a molecular weight of 402.66 g/mol, XLogP of 8.28, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-heptylundecanoate is sourced from PubChem (CID 129279131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).