2-hexyldecyl 12-octadecanoyloxyoctadecanoate

C52H102O4 — CID 21119042

IUPAC2-hexyldecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyYGERJSGCMKZWEK-UHFFFAOYSA-N
MW791.38 g/mol
LogP17.91
Rot. Bonds47

About 2-hexyldecyl 12-octadecanoyloxyoctadecanoate

2-hexyldecyl 12-octadecanoyloxyoctadecanoate (PubChem CID 21119042) has the molecular formula C52H102O4 and a molecular weight of 791.38 g/mol. Its IUPAC name is 2-hexyldecyl 12-octadecanoyloxyoctadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 12-octadecanoyloxyoctadecanoate
PubChem CID21119042
Molecular FormulaC52H102O4
Molecular Weight791.38 g/mol
Exact Mass790.78
IUPAC Name2-hexyldecyl 12-octadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyYGERJSGCMKZWEK-UHFFFAOYSA-N
XLogP17.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.38
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
CID 3085849
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
heptadecan-9-yl hexanoate
CID 163299458
icosan-8-yl dodecanoate
CID 175390267
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 12-octadecanoyloxyoctadecanoate?
The IUPAC name of 2-hexyldecyl 12-octadecanoyloxyoctadecanoate (CID 21119042) is 2-hexyldecyl 12-octadecanoyloxyoctadecanoate.
What is the SMILES notation for 2-hexyldecyl 12-octadecanoyloxyoctadecanoate?
The canonical SMILES for 2-hexyldecyl 12-octadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 12-octadecanoyloxyoctadecanoate?
The InChIKey is YGERJSGCMKZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3.
What are the key properties of 2-hexyldecyl 12-octadecanoyloxyoctadecanoate?
2-hexyldecyl 12-octadecanoyloxyoctadecanoate has a molecular weight of 791.38 g/mol, XLogP of 17.91, 47 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 12-octadecanoyloxyoctadecanoate is sourced from PubChem (CID 21119042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).