5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate

C23H44O4 — CID 3085849

IUPAC5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
SMILESCCCCCC[C@@H](CC)OC(=O)CCCC(=O)OC[C@H](CCC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-12-16-21(8-4)27-23(25)18-13-17-22(24)26-19-20(14-7-3)15-10-6-2/h20-21H,5-19H2,1-4H3/t20-,21-/m1/s1
InChIKeyHIRZAKOZLHMWTA-NHCUHLMSSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds18

About 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate

5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate (PubChem CID 3085849) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate.

Molecular Properties

Compound Name5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
PubChem CID3085849
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
SMILESCCCCCC[C@@H](CC)OC(=O)CCCC(=O)OC[C@H](CCC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-12-16-21(8-4)27-23(25)18-13-17-22(24)26-19-20(14-7-3)15-10-6-2/h20-21H,5-19H2,1-4H3/t20-,21-/m1/s1
InChIKeyHIRZAKOZLHMWTA-NHCUHLMSSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate with MolForge

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Related Compounds

2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
dodecan-3-yl pentadecanoate
CID 54131907
octan-3-yl octanoate
CID 22035452
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate?
The IUPAC name of 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate (CID 3085849) is 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate.
What is the SMILES notation for 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate?
The canonical SMILES for 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate is CCCCCC[C@@H](CC)OC(=O)CCCC(=O)OC[C@H](CCC)CCCC.
What is the InChIKey of 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate?
The InChIKey is HIRZAKOZLHMWTA-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-11-12-16-21(8-4)27-23(25)18-13-17-22(24)26-19-20(14-7-3)15-10-6-2/h20-21H,5-19H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate?
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate is sourced from PubChem (CID 3085849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).