tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen

C11H18O2 — CID 154666888

IUPACtert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
SMILESCC1=CC(C(=O)OC(C)(C)C)=CC1.[H][H]
InChIInChI=1S/C11H16O2.H2/c1-8-5-6-9(7-8)10(12)13-11(2,3)4;/h6-7H,5H2,1-4H3;1H
InChIKeyZAAIMWHJOBYKMV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen

tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen (PubChem CID 154666888) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
PubChem CID154666888
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
SMILESCC1=CC(C(=O)OC(C)(C)C)=CC1.[H][H]
InChIInChI=1S/C11H16O2.H2/c1-8-5-6-9(7-8)10(12)13-11(2,3)4;/h6-7H,5H2,1-4H3;1H
InChIKeyZAAIMWHJOBYKMV-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen (CID 154666888) is tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen is CC1=CC(C(=O)OC(C)(C)C)=CC1.[H][H].
What is the InChIKey of tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen?
The InChIKey is ZAAIMWHJOBYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.H2/c1-8-5-6-9(7-8)10(12)13-11(2,3)4;/h6-7H,5H2,1-4H3;1H.
What are the key properties of tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen?
tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen has a molecular weight of 182.26 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 154666888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).