7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione

C27H50O5 — CID 173284622

IUPAC7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCC
InChIInChI=1S/C27H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(30)27(32,23-28)26(31)24(29)21-19-6-4-2/h12-13,26,28,31-32H,3-11,14-23H2,1-2H3
InChIKeyBETGLRIVAJMIBS-UHFFFAOYSA-N
MW454.69 g/mol
LogP5.83
Rot. Bonds23

About 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione

7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione (PubChem CID 173284622) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione.

Molecular Properties

Compound Name7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
PubChem CID173284622
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCC
InChIInChI=1S/C27H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(30)27(32,23-28)26(31)24(29)21-19-6-4-2/h12-13,26,28,31-32H,3-11,14-23H2,1-2H3
InChIKeyBETGLRIVAJMIBS-UHFFFAOYSA-N
XLogP5.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 55.83
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

11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
(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 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione?
The IUPAC name of 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione (CID 173284622) is 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione.
What is the SMILES notation for 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione?
The canonical SMILES for 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione is CCCCCCCCC=CCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCC.
What is the InChIKey of 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione?
The InChIKey is BETGLRIVAJMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(30)27(32,23-28)26(31)24(29)21-19-6-4-2/h12-13,26,28,31-32H,3-11,14-23H2,1-2H3.
What are the key properties of 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione?
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione has a molecular weight of 454.69 g/mol, XLogP of 5.83, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione is sourced from PubChem (CID 173284622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).