2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene

C11H18O2 — CID 23270724

IUPAC2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene
SMILESCOC1(OC)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C11H18O2/c1-10(2,3)9-6-7-11(8-9,12-4)13-5/h6-8H,1-5H3
InChIKeyNVDIKIFZZLODNK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds2

About 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene

2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene (PubChem CID 23270724) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene
PubChem CID23270724
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene
SMILESCOC1(OC)C=CC(C(C)(C)C)=C1
InChIInChI=1S/C11H18O2/c1-10(2,3)9-6-7-11(8-9,12-4)13-5/h6-8H,1-5H3
InChIKeyNVDIKIFZZLODNK-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
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 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene?
The IUPAC name of 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene (CID 23270724) is 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene is COC1(OC)C=CC(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene?
The InChIKey is NVDIKIFZZLODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2,3)9-6-7-11(8-9,12-4)13-5/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene?
2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene has a molecular weight of 182.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5-dimethoxycyclopenta-1,3-diene is sourced from PubChem (CID 23270724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).