2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate

C28H52O7 — CID 145194553

IUPAC2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCC(CCCCCC)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C28H52O7/c1-3-5-7-12-17-21-26(31)34-22-18-14-11-9-10-13-16-20-24(19-15-8-6-4-2)27(32)35-28(33)25(30)23-29/h24-25,29-30H,3-23H2,1-2H3
InChIKeyOEXOZIXGVIPQCN-UHFFFAOYSA-N
MW500.72 g/mol
LogP6.02
Rot. Bonds24

About 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate

2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate (PubChem CID 145194553) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate
PubChem CID145194553
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Name2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate
SMILESCCCCCCCC(=O)OCCCCCCCCCC(CCCCCC)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C28H52O7/c1-3-5-7-12-17-21-26(31)34-22-18-14-11-9-10-13-16-20-24(19-15-8-6-4-2)27(32)35-28(33)25(30)23-29/h24-25,29-30H,3-23H2,1-2H3
InChIKeyOEXOZIXGVIPQCN-UHFFFAOYSA-N
XLogP6.02
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
CID 174658605
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate (CID 145194553) is 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate is CCCCCCCC(=O)OCCCCCCCCCC(CCCCCC)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate?
The InChIKey is OEXOZIXGVIPQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O7/c1-3-5-7-12-17-21-26(31)34-22-18-14-11-9-10-13-16-20-24(19-15-8-6-4-2)27(32)35-28(33)25(30)23-29/h24-25,29-30H,3-23H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate?
2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate has a molecular weight of 500.72 g/mol, XLogP of 6.02, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate is sourced from PubChem (CID 145194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).