(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione

C31H54O5 — CID 87472819

IUPAC(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC
InChIInChI=1S/C31H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h13-14,16-17,19-20,30,32,35-36H,3-12,15,18,21-27H2,1-2H3/b14-13+,17-16+,20-19+
InChIKeyCSECAQRWXFMDMW-NFDRKHFSSA-N
MW506.77 g/mol
LogP6.94
Rot. Bonds25

About (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione

(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione (PubChem CID 87472819) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione.

Molecular Properties

Compound Name(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
PubChem CID87472819
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC
InChIInChI=1S/C31H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h13-14,16-17,19-20,30,32,35-36H,3-12,15,18,21-27H2,1-2H3/b14-13+,17-16+,20-19+
InChIKeyCSECAQRWXFMDMW-NFDRKHFSSA-N
XLogP6.94
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 56.94
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'}

Analyze (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione with MolForge

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Related Compounds

11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
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
(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
CID 140810753
2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
CID 87205328
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424

Frequently Asked Questions

What is the IUPAC name of (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione?
The IUPAC name of (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione (CID 87472819) is (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione.
What is the SMILES notation for (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione?
The canonical SMILES for (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC.
What is the InChIKey of (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione?
The InChIKey is CSECAQRWXFMDMW-NFDRKHFSSA-N. The full InChI is InChI=1S/C31H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h13-14,16-17,19-20,30,32,35-36H,3-12,15,18,21-27H2,1-2H3/b14-13+,17-16+,20-19+.
What are the key properties of (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione?
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione has a molecular weight of 506.77 g/mol, XLogP of 6.94, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione is sourced from PubChem (CID 87472819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).