1-phenylethyl 2-butyloctanoate

C20H32O2 — CID 129279140

IUPAC1-phenylethyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H32O2/c1-4-6-8-10-16-19(13-7-5-2)20(21)22-17(3)18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,4-8,10,13,16H2,1-3H3
InChIKeyCVHNHEFKFJIAFN-UHFFFAOYSA-N
MW304.47 g/mol
LogP6.07
Rot. Bonds11

About 1-phenylethyl 2-butyloctanoate

1-phenylethyl 2-butyloctanoate (PubChem CID 129279140) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-phenylethyl 2-butyloctanoate.

Molecular Properties

Compound Name1-phenylethyl 2-butyloctanoate
PubChem CID129279140
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-phenylethyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H32O2/c1-4-6-8-10-16-19(13-7-5-2)20(21)22-17(3)18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,4-8,10,13,16H2,1-3H3
InChIKeyCVHNHEFKFJIAFN-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 56.07
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

1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylethyl 2-methyloctanoate
CID 121241177
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
benzyl 2-decyldodecanoate
CID 129279401
propan-2-yl 2-pentyloctanoate
CID 130235852
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
CID 22913241
1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
CID 22913404
propan-2-yl 2-phenylheptanoate
CID 11075819

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-butyloctanoate?
The IUPAC name of 1-phenylethyl 2-butyloctanoate (CID 129279140) is 1-phenylethyl 2-butyloctanoate.
What is the SMILES notation for 1-phenylethyl 2-butyloctanoate?
The canonical SMILES for 1-phenylethyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-butyloctanoate?
The InChIKey is CVHNHEFKFJIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-6-8-10-16-19(13-7-5-2)20(21)22-17(3)18-14-11-9-12-15-18/h9,11-12,14-15,17,19H,4-8,10,13,16H2,1-3H3.
What are the key properties of 1-phenylethyl 2-butyloctanoate?
1-phenylethyl 2-butyloctanoate has a molecular weight of 304.47 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-butyloctanoate is sourced from PubChem (CID 129279140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).