1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene

C13H22O2 — CID 91748869

IUPAC1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene
SMILESCCOC(OCCC(C)C)C1=CC=CC1
InChIInChI=1S/C13H22O2/c1-4-14-13(12-7-5-6-8-12)15-10-9-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyKZDDWXGYZGWAFF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds7

About 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene

1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene (PubChem CID 91748869) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene
PubChem CID91748869
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene
SMILESCCOC(OCCC(C)C)C1=CC=CC1
InChIInChI=1S/C13H22O2/c1-4-14-13(12-7-5-6-8-12)15-10-9-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyKZDDWXGYZGWAFF-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene?
The IUPAC name of 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene (CID 91748869) is 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene.
What is the SMILES notation for 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene?
The canonical SMILES for 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene is CCOC(OCCC(C)C)C1=CC=CC1.
What is the InChIKey of 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene?
The InChIKey is KZDDWXGYZGWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-14-13(12-7-5-6-8-12)15-10-9-11(2)3/h5-7,11,13H,4,8-10H2,1-3H3.
What are the key properties of 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene?
1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene has a molecular weight of 210.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(3-methylbutoxy)methyl]cyclopenta-1,3-diene is sourced from PubChem (CID 91748869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).