nonyl 2-phenylbutanoate

C19H30O2 — CID 91710335

IUPACnonyl 2-phenylbutanoate
SMILESCCCCCCCCCOC(=O)C(CC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-6-7-8-9-13-16-21-19(20)18(4-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3
InChIKeyIZAZWQXMVONXHI-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.47
Rot. Bonds11

About nonyl 2-phenylbutanoate

nonyl 2-phenylbutanoate (PubChem CID 91710335) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is nonyl 2-phenylbutanoate.

Molecular Properties

Compound Namenonyl 2-phenylbutanoate
PubChem CID91710335
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namenonyl 2-phenylbutanoate
SMILESCCCCCCCCCOC(=O)C(CC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-6-7-8-9-13-16-21-19(20)18(4-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3
InChIKeyIZAZWQXMVONXHI-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.47
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

hexyl (2R)-2-phenylbutanoate
CID 10729236
heptyl 2-phenylhexanoate
CID 67351180
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
ethyl 2-phenylbutanoate;sulfane
CID 174662373
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895

Frequently Asked Questions

What is the IUPAC name of nonyl 2-phenylbutanoate?
The IUPAC name of nonyl 2-phenylbutanoate (CID 91710335) is nonyl 2-phenylbutanoate.
What is the SMILES notation for nonyl 2-phenylbutanoate?
The canonical SMILES for nonyl 2-phenylbutanoate is CCCCCCCCCOC(=O)C(CC)c1ccccc1.
What is the InChIKey of nonyl 2-phenylbutanoate?
The InChIKey is IZAZWQXMVONXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-5-6-7-8-9-13-16-21-19(20)18(4-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3.
What are the key properties of nonyl 2-phenylbutanoate?
nonyl 2-phenylbutanoate has a molecular weight of 290.45 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-phenylbutanoate is sourced from PubChem (CID 91710335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).