1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C20H32O3 — CID 619398

IUPAC1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)CC1(C)CC(C)(C)CC2(OCCO)C1
InChIInChI=1S/C20H32O3/c1-17(2)8-14-9-19(5)11-18(3,4)12-20(13-19,23-7-6-21)16(14)15(22)10-17/h21H,6-13H2,1-5H3
InChIKeyNEZKUMWAUIUMJC-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.04
Rot. Bonds3

About 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 619398) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID619398
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)CC1(C)CC(C)(C)CC2(OCCO)C1
InChIInChI=1S/C20H32O3/c1-17(2)8-14-9-19(5)11-18(3,4)12-20(13-19,23-7-6-21)16(14)15(22)10-17/h21H,6-13H2,1-5H3
InChIKeyNEZKUMWAUIUMJC-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 619398) is 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC1(C)CC(=O)C2=C(C1)CC1(C)CC(C)(C)CC2(OCCO)C1.
What is the InChIKey of 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is NEZKUMWAUIUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)8-14-9-19(5)11-18(3,4)12-20(13-19,23-7-6-21)16(14)15(22)10-17/h21H,6-13H2,1-5H3.
What are the key properties of 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 320.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 619398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).