methyl 4-tert-butylcyclohexene-1-carboxylate

C12H20O2 — CID 13446681

IUPACmethyl 4-tert-butylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H20O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5,10H,6-8H2,1-4H3
InChIKeyBSCDTCHUFJCJOL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds1

About methyl 4-tert-butylcyclohexene-1-carboxylate

methyl 4-tert-butylcyclohexene-1-carboxylate (PubChem CID 13446681) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 4-tert-butylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butylcyclohexene-1-carboxylate
PubChem CID13446681
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 4-tert-butylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H20O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5,10H,6-8H2,1-4H3
InChIKeyBSCDTCHUFJCJOL-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylcyclohexene-1-carboxylate?
The IUPAC name of methyl 4-tert-butylcyclohexene-1-carboxylate (CID 13446681) is methyl 4-tert-butylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-tert-butylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-tert-butylcyclohexene-1-carboxylate is COC(=O)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 4-tert-butylcyclohexene-1-carboxylate?
The InChIKey is BSCDTCHUFJCJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5,10H,6-8H2,1-4H3.
What are the key properties of methyl 4-tert-butylcyclohexene-1-carboxylate?
methyl 4-tert-butylcyclohexene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylcyclohexene-1-carboxylate is sourced from PubChem (CID 13446681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).