ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate

C13H18O2 — CID 58044109

IUPACethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1=CC2=C(C1)CC(C)(C)C2
InChIInChI=1S/C13H18O2/c1-4-15-12(14)9-5-10-7-13(2,3)8-11(10)6-9/h5H,4,6-8H2,1-3H3
InChIKeyVCVFZALTQVFTOM-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.00
Rot. Bonds2

About ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate

ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate (PubChem CID 58044109) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate
PubChem CID58044109
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1=CC2=C(C1)CC(C)(C)C2
InChIInChI=1S/C13H18O2/c1-4-15-12(14)9-5-10-7-13(2,3)8-11(10)6-9/h5H,4,6-8H2,1-3H3
InChIKeyVCVFZALTQVFTOM-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate (CID 58044109) is ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate is CCOC(=O)C1=CC2=C(C1)CC(C)(C)C2.
What is the InChIKey of ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate?
The InChIKey is VCVFZALTQVFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-15-12(14)9-5-10-7-13(2,3)8-11(10)6-9/h5H,4,6-8H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate?
ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 58044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).