ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate

C11H18O3 — CID 122700693

IUPACethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCC=CO1
InChIInChI=1S/C11H18O3/c1-4-13-10(12)11(9(2)3)7-5-6-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyMHUFUCVQYKKRIM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate

ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate (PubChem CID 122700693) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate
PubChem CID122700693
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCC=CO1
InChIInChI=1S/C11H18O3/c1-4-13-10(12)11(9(2)3)7-5-6-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyMHUFUCVQYKKRIM-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate (CID 122700693) is ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate is CCOC(=O)C1(C(C)C)CCC=CO1.
What is the InChIKey of ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate?
The InChIKey is MHUFUCVQYKKRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-10(12)11(9(2)3)7-5-6-8-14-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate?
ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 122700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).