3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate

C24H48O6 — CID 87106037

IUPAC3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
SMILESCCCCCCCCC(OCCCO)C(O)CCCCCCCC(=O)OCCCO
InChIInChI=1S/C24H48O6/c1-2-3-4-5-8-11-16-23(29-20-13-18-25)22(27)15-10-7-6-9-12-17-24(28)30-21-14-19-26/h22-23,25-27H,2-21H2,1H3
InChIKeyALLIQJKWSFIPFR-UHFFFAOYSA-N
MW432.64 g/mol
LogP4.52
Rot. Bonds23

About 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate

3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate (PubChem CID 87106037) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate.

Molecular Properties

Compound Name3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
PubChem CID87106037
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
SMILESCCCCCCCCC(OCCCO)C(O)CCCCCCCC(=O)OCCCO
InChIInChI=1S/C24H48O6/c1-2-3-4-5-8-11-16-23(29-20-13-18-25)22(27)15-10-7-6-9-12-17-24(28)30-21-14-19-26/h22-23,25-27H,2-21H2,1H3
InChIKeyALLIQJKWSFIPFR-UHFFFAOYSA-N
XLogP4.52
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
4-hydroxybutyl 9-ethoxy-10-hydroxyoctadecanoate;yttrium
CID 140603563
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
CID 102042364
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 121278723
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
12-hydroxydodecyl icosanoate
CID 170849788

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate?
The IUPAC name of 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate (CID 87106037) is 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate.
What is the SMILES notation for 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate?
The canonical SMILES for 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate is CCCCCCCCC(OCCCO)C(O)CCCCCCCC(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate?
The InChIKey is ALLIQJKWSFIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O6/c1-2-3-4-5-8-11-16-23(29-20-13-18-25)22(27)15-10-7-6-9-12-17-24(28)30-21-14-19-26/h22-23,25-27H,2-21H2,1H3.
What are the key properties of 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate?
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate has a molecular weight of 432.64 g/mol, XLogP of 4.52, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate is sourced from PubChem (CID 87106037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).