2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate

C24H44O9 — CID 90367811

IUPAC2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
SMILESCC(O)CCCCC(=O)OCC(COC(=O)CCCCC(C)O)OC(=O)CCCCC(C)O
InChIInChI=1S/C24H44O9/c1-18(25)10-4-7-13-22(28)31-16-21(33-24(30)15-9-6-12-20(3)27)17-32-23(29)14-8-5-11-19(2)26/h18-21,25-27H,4-17H2,1-3H3
InChIKeyYHUXSMSKQBANNR-UHFFFAOYSA-N
MW476.61 g/mol
LogP2.81
Rot. Bonds20

About 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate

2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate (PubChem CID 90367811) has the molecular formula C24H44O9 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate.

Molecular Properties

Compound Name2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
PubChem CID90367811
Molecular FormulaC24H44O9
Molecular Weight476.61 g/mol
Exact Mass476.30
IUPAC Name2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
SMILESCC(O)CCCCC(=O)OCC(COC(=O)CCCCC(C)O)OC(=O)CCCCC(C)O
InChIInChI=1S/C24H44O9/c1-18(25)10-4-7-13-22(28)31-16-21(33-24(30)15-9-6-12-20(3)27)17-32-23(29)14-8-5-11-19(2)26/h18-21,25-27H,4-17H2,1-3H3
InChIKeyYHUXSMSKQBANNR-UHFFFAOYSA-N
XLogP2.81
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
CID 131807965
[(2S)-2-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131775617
[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 16-methylheptadecanoate
CID 131816171
[(2S)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131811329
[(2R)-3-(14-methylpentadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 20-methylhenicosanoate
CID 131811846
[(2S)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 14-methylpentadecanoate
CID 131812046
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131812252
[(2R)-2-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131808388
[(2S)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776036
[(2S)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815649
[(2R)-1-(15-methylhexadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131815685
[(2S)-3-(15-methylhexadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771274

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate?
The IUPAC name of 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate (CID 90367811) is 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate.
What is the SMILES notation for 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate?
The canonical SMILES for 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate is CC(O)CCCCC(=O)OCC(COC(=O)CCCCC(C)O)OC(=O)CCCCC(C)O.
What is the InChIKey of 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate?
The InChIKey is YHUXSMSKQBANNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O9/c1-18(25)10-4-7-13-22(28)31-16-21(33-24(30)15-9-6-12-20(3)27)17-32-23(29)14-8-5-11-19(2)26/h18-21,25-27H,4-17H2,1-3H3.
What are the key properties of 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate?
2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate has a molecular weight of 476.61 g/mol, XLogP of 2.81, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate is sourced from PubChem (CID 90367811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).