tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate

C18H36O3 — CID 86645806

IUPACtert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
SMILESCCCCCC[C@H](O)[C@@H](CCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36O3/c1-6-8-10-12-14-16(19)15(13-11-9-7-2)17(20)21-18(3,4)5/h15-16,19H,6-14H2,1-5H3/t15-,16+/m1/s1
InChIKeyJATBOTPKSBBQJB-CVEARBPZSA-N
MW300.48 g/mol
LogP4.86
Rot. Bonds11

About tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate

tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate (PubChem CID 86645806) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
PubChem CID86645806
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Nametert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
SMILESCCCCCC[C@H](O)[C@@H](CCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36O3/c1-6-8-10-12-14-16(19)15(13-11-9-7-2)17(20)21-18(3,4)5/h15-16,19H,6-14H2,1-5H3/t15-,16+/m1/s1
InChIKeyJATBOTPKSBBQJB-CVEARBPZSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
tert-butyl 2-aminooctadecanoate
CID 85318598
4-O-tert-butyl 1-O-methyl 3-ethyl-2-hexylbutanedioate
CID 175587148
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
tert-butyl 2-propyldecanoate
CID 141018568
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
CID 174705074
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate?
The IUPAC name of tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate (CID 86645806) is tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate is CCCCCC[C@H](O)[C@@H](CCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate?
The InChIKey is JATBOTPKSBBQJB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H36O3/c1-6-8-10-12-14-16(19)15(13-11-9-7-2)17(20)21-18(3,4)5/h15-16,19H,6-14H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate?
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate has a molecular weight of 300.48 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate is sourced from PubChem (CID 86645806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).