ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate

C14H24O2 — CID 130210403

IUPACethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-6-16-13(15)12-9-14(4,5)8-7-11(12)10(2)3/h10H,6-9H2,1-5H3
InChIKeyXLHDWTMKAAXRKR-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate

ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate (PubChem CID 130210403) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
PubChem CID130210403
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-6-16-13(15)12-9-14(4,5)8-7-11(12)10(2)3/h10H,6-9H2,1-5H3
InChIKeyXLHDWTMKAAXRKR-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate (CID 130210403) is ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C(C)C)CCC(C)(C)C1.
What is the InChIKey of ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
The InChIKey is XLHDWTMKAAXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-16-13(15)12-9-14(4,5)8-7-11(12)10(2)3/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate?
ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-propan-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 130210403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).