2-heptylundecyl 2-phenylacetate

C26H44O2 — CID 129279288

IUPAC2-heptylundecyl 2-phenylacetate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)Cc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-5-7-9-10-12-15-21-25(20-14-11-8-6-4-2)23-28-26(27)22-24-18-16-13-17-19-24/h13,16-19,25H,3-12,14-15,20-23H2,1-2H3
InChIKeyFLEUYYCTHVMGHR-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.89
Rot. Bonds18

About 2-heptylundecyl 2-phenylacetate

2-heptylundecyl 2-phenylacetate (PubChem CID 129279288) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-heptylundecyl 2-phenylacetate.

Molecular Properties

Compound Name2-heptylundecyl 2-phenylacetate
PubChem CID129279288
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-heptylundecyl 2-phenylacetate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)Cc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-5-7-9-10-12-15-21-25(20-14-11-8-6-4-2)23-28-26(27)22-24-18-16-13-17-19-24/h13,16-19,25H,3-12,14-15,20-23H2,1-2H3
InChIKeyFLEUYYCTHVMGHR-UHFFFAOYSA-N
XLogP7.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.89
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

2-decyldodecyl 2-phenylacetate
CID 129279320
2-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
octyl 2-phenylacetate;oxophosphanium
CID 160645862
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
2-decyltetradecyl propanoate
CID 160958817
2-hexyldecyl 2-ethylbenzoate
CID 139434549
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 2-phenylacetate?
The IUPAC name of 2-heptylundecyl 2-phenylacetate (CID 129279288) is 2-heptylundecyl 2-phenylacetate.
What is the SMILES notation for 2-heptylundecyl 2-phenylacetate?
The canonical SMILES for 2-heptylundecyl 2-phenylacetate is CCCCCCCCCC(CCCCCCC)COC(=O)Cc1ccccc1.
What is the InChIKey of 2-heptylundecyl 2-phenylacetate?
The InChIKey is FLEUYYCTHVMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-3-5-7-9-10-12-15-21-25(20-14-11-8-6-4-2)23-28-26(27)22-24-18-16-13-17-19-24/h13,16-19,25H,3-12,14-15,20-23H2,1-2H3.
What are the key properties of 2-heptylundecyl 2-phenylacetate?
2-heptylundecyl 2-phenylacetate has a molecular weight of 388.64 g/mol, XLogP of 7.89, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 2-phenylacetate is sourced from PubChem (CID 129279288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).