[(2R)-4-phenylbutan-2-yl] dodecanoate

C22H36O2 — CID 101268268

IUPAC[(2R)-4-phenylbutan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-14-17-22(23)24-20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m1/s1
InChIKeyGPHXNTGTISFUNR-HXUWFJFHSA-N
MW332.53 g/mol
LogP6.47
Rot. Bonds14

About [(2R)-4-phenylbutan-2-yl] dodecanoate

[(2R)-4-phenylbutan-2-yl] dodecanoate (PubChem CID 101268268) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(2R)-4-phenylbutan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-4-phenylbutan-2-yl] dodecanoate
PubChem CID101268268
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(2R)-4-phenylbutan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-14-17-22(23)24-20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m1/s1
InChIKeyGPHXNTGTISFUNR-HXUWFJFHSA-N
XLogP6.47
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 ≤ 56.47
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

(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-phenylbutan-2-yl] dodecanoate?
The IUPAC name of [(2R)-4-phenylbutan-2-yl] dodecanoate (CID 101268268) is [(2R)-4-phenylbutan-2-yl] dodecanoate.
What is the SMILES notation for [(2R)-4-phenylbutan-2-yl] dodecanoate?
The canonical SMILES for [(2R)-4-phenylbutan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](C)CCc1ccccc1.
What is the InChIKey of [(2R)-4-phenylbutan-2-yl] dodecanoate?
The InChIKey is GPHXNTGTISFUNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-14-17-22(23)24-20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-4-phenylbutan-2-yl] dodecanoate?
[(2R)-4-phenylbutan-2-yl] dodecanoate has a molecular weight of 332.53 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-phenylbutan-2-yl] dodecanoate is sourced from PubChem (CID 101268268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).