11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione

C23H42O5 — CID 173393315

IUPAC11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
SMILESCCCCCCCC=CC(=O)C(O)(C(=O)CCCCCCCCC)C(O)CO
InChIInChI=1S/C23H42O5/c1-3-5-7-9-11-13-15-17-20(25)23(28,22(27)19-24)21(26)18-16-14-12-10-8-6-4-2/h15,17,22,24,27-28H,3-14,16,18-19H2,1-2H3
InChIKeyJZYSDXPMCJMULA-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.27
Rot. Bonds19

About 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione

11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione (PubChem CID 173393315) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione.

Molecular Properties

Compound Name11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
PubChem CID173393315
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
SMILESCCCCCCCC=CC(=O)C(O)(C(=O)CCCCCCCCC)C(O)CO
InChIInChI=1S/C23H42O5/c1-3-5-7-9-11-13-15-17-20(25)23(28,22(27)19-24)21(26)18-16-14-12-10-8-6-4-2/h15,17,22,24,27-28H,3-14,16,18-19H2,1-2H3
InChIKeyJZYSDXPMCJMULA-UHFFFAOYSA-N
XLogP4.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
(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
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619

Frequently Asked Questions

What is the IUPAC name of 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione?
The IUPAC name of 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione (CID 173393315) is 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione.
What is the SMILES notation for 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione?
The canonical SMILES for 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione is CCCCCCCC=CC(=O)C(O)(C(=O)CCCCCCCCC)C(O)CO.
What is the InChIKey of 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione?
The InChIKey is JZYSDXPMCJMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-3-5-7-9-11-13-15-17-20(25)23(28,22(27)19-24)21(26)18-16-14-12-10-8-6-4-2/h15,17,22,24,27-28H,3-14,16,18-19H2,1-2H3.
What are the key properties of 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione?
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione has a molecular weight of 398.58 g/mol, XLogP of 4.27, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione is sourced from PubChem (CID 173393315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).