4-phenylbutyl 2-butyloctanoate

C22H36O2 — CID 129279338

IUPAC4-phenylbutyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H36O2/c1-3-5-7-11-18-21(17-6-4-2)22(23)24-19-13-12-16-20-14-9-8-10-15-20/h8-10,14-15,21H,3-7,11-13,16-19H2,1-2H3
InChIKeyLIFWCDIYHLEJBP-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.33
Rot. Bonds14

About 4-phenylbutyl 2-butyloctanoate

4-phenylbutyl 2-butyloctanoate (PubChem CID 129279338) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-phenylbutyl 2-butyloctanoate.

Molecular Properties

Compound Name4-phenylbutyl 2-butyloctanoate
PubChem CID129279338
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-phenylbutyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H36O2/c1-3-5-7-11-18-21(17-6-4-2)22(23)24-19-13-12-16-20-14-9-8-10-15-20/h8-10,14-15,21H,3-7,11-13,16-19H2,1-2H3
InChIKeyLIFWCDIYHLEJBP-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.33
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
3-phenylpropyl 2-heptylundecanoate
CID 129279131
heptyl 7-phenylheptyl carbonate
CID 67251382
octyl 2-butyldocosanoate
CID 174740469
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
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 2-butyloctanoate?
The IUPAC name of 4-phenylbutyl 2-butyloctanoate (CID 129279338) is 4-phenylbutyl 2-butyloctanoate.
What is the SMILES notation for 4-phenylbutyl 2-butyloctanoate?
The canonical SMILES for 4-phenylbutyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl 2-butyloctanoate?
The InChIKey is LIFWCDIYHLEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-7-11-18-21(17-6-4-2)22(23)24-19-13-12-16-20-14-9-8-10-15-20/h8-10,14-15,21H,3-7,11-13,16-19H2,1-2H3.
What are the key properties of 4-phenylbutyl 2-butyloctanoate?
4-phenylbutyl 2-butyloctanoate has a molecular weight of 332.53 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 2-butyloctanoate is sourced from PubChem (CID 129279338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).