3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol

C11H18O3 — CID 22003309

IUPAC3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol
SMILESCC1=C(C(C)OCC(O)CO)CC=C1
InChIInChI=1S/C11H18O3/c1-8-4-3-5-11(8)9(2)14-7-10(13)6-12/h3-4,9-10,12-13H,5-7H2,1-2H3
InChIKeyIRJQFPJDUATAIG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.02
Rot. Bonds5

About 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol

3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol (PubChem CID 22003309) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol
PubChem CID22003309
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol
SMILESCC1=C(C(C)OCC(O)CO)CC=C1
InChIInChI=1S/C11H18O3/c1-8-4-3-5-11(8)9(2)14-7-10(13)6-12/h3-4,9-10,12-13H,5-7H2,1-2H3
InChIKeyIRJQFPJDUATAIG-UHFFFAOYSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol?
The IUPAC name of 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol (CID 22003309) is 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol.
What is the SMILES notation for 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol?
The canonical SMILES for 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol is CC1=C(C(C)OCC(O)CO)CC=C1.
What is the InChIKey of 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol?
The InChIKey is IRJQFPJDUATAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-4-3-5-11(8)9(2)14-7-10(13)6-12/h3-4,9-10,12-13H,5-7H2,1-2H3.
What are the key properties of 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol?
3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol has a molecular weight of 198.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylcyclopenta-1,3-dien-1-yl)ethoxy]propane-1,2-diol is sourced from PubChem (CID 22003309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).