3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one

C19H30O3 — CID 20608195

IUPAC3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
SMILESCCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12
InChIInChI=1S/C19H30O3/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21/h10-18,20H,3-9H2,1-2H3
InChIKeyMTNFCXLJDWQHQJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.25
Rot. Bonds4

About 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one

3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one (PubChem CID 20608195) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
PubChem CID20608195
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
SMILESCCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12
InChIInChI=1S/C19H30O3/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21/h10-18,20H,3-9H2,1-2H3
InChIKeyMTNFCXLJDWQHQJ-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The IUPAC name of 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one (CID 20608195) is 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The canonical SMILES for 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one is CCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12.
What is the InChIKey of 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The InChIKey is MTNFCXLJDWQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21/h10-18,20H,3-9H2,1-2H3.
What are the key properties of 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one has a molecular weight of 306.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one is sourced from PubChem (CID 20608195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).