9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

C21H36O4 — CID 156679641

IUPAC9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
SMILESCCCCCC1OC1C#CC(C)(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C21H36O4/c1-5-6-9-12-17-18(25-17)13-16-21(4,24)15-11-8-7-10-14-20(2,3)19(22)23/h17-18,24H,5-12,14-15H2,1-4H3,(H,22,23)
InChIKeyCSOYSQVZXIPHMF-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.54
Rot. Bonds12

About 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid

9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (PubChem CID 156679641) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.

Molecular Properties

Compound Name9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
PubChem CID156679641
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
SMILESCCCCCC1OC1C#CC(C)(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C21H36O4/c1-5-6-9-12-17-18(25-17)13-16-21(4,24)15-11-8-7-10-14-20(2,3)19(22)23/h17-18,24H,5-12,14-15H2,1-4H3,(H,22,23)
InChIKeyCSOYSQVZXIPHMF-UHFFFAOYSA-N
XLogP4.54
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The IUPAC name of 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid (CID 156679641) is 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid.
What is the SMILES notation for 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The canonical SMILES for 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is CCCCCC1OC1C#CC(C)(O)CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
The InChIKey is CSOYSQVZXIPHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-6-9-12-17-18(25-17)13-16-21(4,24)15-11-8-7-10-14-20(2,3)19(22)23/h17-18,24H,5-12,14-15H2,1-4H3,(H,22,23).
What are the key properties of 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid?
9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2,2,9-trimethyl-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid is sourced from PubChem (CID 156679641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).