2-octyldecyl 4-phenylbutanoate

C28H48O2 — CID 129279236

IUPAC2-octyldecyl 4-phenylbutanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-5-7-9-11-14-21-27(22-15-12-10-8-6-4-2)25-30-28(29)24-18-23-26-19-16-13-17-20-26/h13,16-17,19-20,27H,3-12,14-15,18,21-25H2,1-2H3
InChIKeyFPRCMFYTMFOILI-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.67
Rot. Bonds20

About 2-octyldecyl 4-phenylbutanoate

2-octyldecyl 4-phenylbutanoate (PubChem CID 129279236) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-octyldecyl 4-phenylbutanoate.

Molecular Properties

Compound Name2-octyldecyl 4-phenylbutanoate
PubChem CID129279236
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2-octyldecyl 4-phenylbutanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-5-7-9-11-14-21-27(22-15-12-10-8-6-4-2)25-30-28(29)24-18-23-26-19-16-13-17-20-26/h13,16-17,19-20,27H,3-12,14-15,18,21-25H2,1-2H3
InChIKeyFPRCMFYTMFOILI-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

2-decyldodecyl 4-phenylbutanoate
CID 129279275
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
2-methylnonyl 9-phenylnonanoate
CID 153439717
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-phenylacetate
CID 129279288
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 4-phenylbutanoate?
The IUPAC name of 2-octyldecyl 4-phenylbutanoate (CID 129279236) is 2-octyldecyl 4-phenylbutanoate.
What is the SMILES notation for 2-octyldecyl 4-phenylbutanoate?
The canonical SMILES for 2-octyldecyl 4-phenylbutanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCCc1ccccc1.
What is the InChIKey of 2-octyldecyl 4-phenylbutanoate?
The InChIKey is FPRCMFYTMFOILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-3-5-7-9-11-14-21-27(22-15-12-10-8-6-4-2)25-30-28(29)24-18-23-26-19-16-13-17-20-26/h13,16-17,19-20,27H,3-12,14-15,18,21-25H2,1-2H3.
What are the key properties of 2-octyldecyl 4-phenylbutanoate?
2-octyldecyl 4-phenylbutanoate 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 2-octyldecyl 4-phenylbutanoate is sourced from PubChem (CID 129279236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).