ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate

C25H46O6 — CID 11812276

IUPACethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
SMILESCCCCCCCCCCC#CCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCC(=O)OCC
InChIInChI=1S/C25H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21(26)22(27)17-18-23(28)24(29)19-20-25(30)31-4-2/h21-24,26-29H,3-12,15-20H2,1-2H3/t21-,22-,23-,24-/m1/s1
InChIKeyDBYMVDJMNABYPL-MOUTVQLLSA-N
MW442.64 g/mol
LogP3.87
Rot. Bonds19

About ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate

ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate (PubChem CID 11812276) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate.

Molecular Properties

Compound Nameethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
PubChem CID11812276
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Nameethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
SMILESCCCCCCCCCCC#CCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCC(=O)OCC
InChIInChI=1S/C25H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21(26)22(27)17-18-23(28)24(29)19-20-25(30)31-4-2/h21-24,26-29H,3-12,15-20H2,1-2H3/t21-,22-,23-,24-/m1/s1
InChIKeyDBYMVDJMNABYPL-MOUTVQLLSA-N
XLogP3.87
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl undec-5-ynoate
CID 135056494
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 2-hydroxydec-4-ynoate
CID 101225070
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate?
The IUPAC name of ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate (CID 11812276) is ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate.
What is the SMILES notation for ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate?
The canonical SMILES for ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate is CCCCCCCCCCC#CCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCC(=O)OCC.
What is the InChIKey of ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate?
The InChIKey is DBYMVDJMNABYPL-MOUTVQLLSA-N. The full InChI is InChI=1S/C25H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21(26)22(27)17-18-23(28)24(29)19-20-25(30)31-4-2/h21-24,26-29H,3-12,15-20H2,1-2H3/t21-,22-,23-,24-/m1/s1.
What are the key properties of ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate?
ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate has a molecular weight of 442.64 g/mol, XLogP of 3.87, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate is sourced from PubChem (CID 11812276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).