2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid

C48H94O22 — CID 54457296

IUPAC2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-44(13-33(59)23-49,14-34(60)24-50)46(17-37(63)27-53,18-38(64)28-54)48(21-41(67)31-57,22-42(68)32-58)47(19-39(65)29-55,20-40(66)30-56)45(43(69)70,15-35(61)25-51)16-36(62)26-52/h9-10,33-42,49-68H,2-8,11-32H2,1H3,(H,69,70)
InChIKeyWZCJXRBPDMQCOI-UHFFFAOYSA-N
MW1023.26 g/mol
LogP-3.48
Rot. Bonds45

About 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid

2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid (PubChem CID 54457296) has the molecular formula C48H94O22 and a molecular weight of 1023.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid
PubChem CID54457296
Molecular FormulaC48H94O22
Molecular Weight1023.26 g/mol
Exact Mass1022.62
IUPAC Name2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-44(13-33(59)23-49,14-34(60)24-50)46(17-37(63)27-53,18-38(64)28-54)48(21-41(67)31-57,22-42(68)32-58)47(19-39(65)29-55,20-40(66)30-56)45(43(69)70,15-35(61)25-51)16-36(62)26-52/h9-10,33-42,49-68H,2-8,11-32H2,1H3,(H,69,70)
InChIKeyWZCJXRBPDMQCOI-UHFFFAOYSA-N
XLogP-3.48
TPSA441.90 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.26
LogP ≤ 5-3.48
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid
CID 91553735
(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
CID 88550484
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid (CID 54457296) is 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid is CCCCCCCCC=CCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid?
The InChIKey is WZCJXRBPDMQCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-44(13-33(59)23-49,14-34(60)24-50)46(17-37(63)27-53,18-38(64)28-54)48(21-41(67)31-57,22-42(68)32-58)47(19-39(65)29-55,20-40(66)30-56)45(43(69)70,15-35(61)25-51)16-36(62)26-52/h9-10,33-42,49-68H,2-8,11-32H2,1H3,(H,69,70).
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid?
2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid has a molecular weight of 1023.26 g/mol, XLogP of -3.48, 45 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid is sourced from PubChem (CID 54457296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).