11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione

C29H54O5 — CID 173393318

IUPAC11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
SMILESCCCCCCC=CCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-26(31)28(33)29(34,25-30)27(32)24-22-20-17-10-8-6-4-2/h12-13,28,30,33-34H,3-11,14-25H2,1-2H3
InChIKeyUBXUSXPJHDYTOT-UHFFFAOYSA-N
MW482.75 g/mol
LogP6.61
Rot. Bonds25

About 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione

11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione (PubChem CID 173393318) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione.

Molecular Properties

Compound Name11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
PubChem CID173393318
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
SMILESCCCCCCC=CCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-26(31)28(33)29(34,25-30)27(32)24-22-20-17-10-8-6-4-2/h12-13,28,30,33-34H,3-11,14-25H2,1-2H3
InChIKeyUBXUSXPJHDYTOT-UHFFFAOYSA-N
XLogP6.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
CID 87205328
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737

Frequently Asked Questions

What is the IUPAC name of 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione?
The IUPAC name of 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione (CID 173393318) is 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione.
What is the SMILES notation for 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione?
The canonical SMILES for 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione is CCCCCCC=CCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCC.
What is the InChIKey of 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione?
The InChIKey is UBXUSXPJHDYTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-26(31)28(33)29(34,25-30)27(32)24-22-20-17-10-8-6-4-2/h12-13,28,30,33-34H,3-11,14-25H2,1-2H3.
What are the key properties of 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione?
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione has a molecular weight of 482.75 g/mol, XLogP of 6.61, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione is sourced from PubChem (CID 173393318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).