3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione

C21H32O5 — CID 20754269

IUPAC3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione
SMILESCCC(OCCCC1(O)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O5/c1-3-17(18-12(2)19(22)26-20(18)23)25-9-5-8-21(24)11-13-10-16(21)15-7-4-6-14(13)15/h12-18,24H,3-11H2,1-2H3
InChIKeyHJKZYLVTCKQNAD-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.08
Rot. Bonds7

About 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione

3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione (PubChem CID 20754269) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione
PubChem CID20754269
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione
SMILESCCC(OCCCC1(O)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O5/c1-3-17(18-12(2)19(22)26-20(18)23)25-9-5-8-21(24)11-13-10-16(21)15-7-4-6-14(13)15/h12-18,24H,3-11H2,1-2H3
InChIKeyHJKZYLVTCKQNAD-UHFFFAOYSA-N
XLogP3.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione (CID 20754269) is 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione is CCC(OCCCC1(O)CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione?
The InChIKey is HJKZYLVTCKQNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-17(18-12(2)19(22)26-20(18)23)25-9-5-8-21(24)11-13-10-16(21)15-7-4-6-14(13)15/h12-18,24H,3-11H2,1-2H3.
What are the key properties of 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione?
3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione has a molecular weight of 364.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20754269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).