methyl 5,5-dimethylcyclohexene-1-carboxylate

C10H16O2 — CID 20694542

IUPACmethyl 5,5-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-10(2)6-4-5-8(7-10)9(11)12-3/h5H,4,6-7H2,1-3H3
InChIKeyFVJJWROBBNOGCS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds1

About methyl 5,5-dimethylcyclohexene-1-carboxylate

methyl 5,5-dimethylcyclohexene-1-carboxylate (PubChem CID 20694542) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 5,5-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethylcyclohexene-1-carboxylate
PubChem CID20694542
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 5,5-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-10(2)6-4-5-8(7-10)9(11)12-3/h5H,4,6-7H2,1-3H3
InChIKeyFVJJWROBBNOGCS-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethylcyclohexene-1-carboxylate (CID 20694542) is methyl 5,5-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethylcyclohexene-1-carboxylate is COC(=O)C1=CCCC(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethylcyclohexene-1-carboxylate?
The InChIKey is FVJJWROBBNOGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)6-4-5-8(7-10)9(11)12-3/h5H,4,6-7H2,1-3H3.
What are the key properties of methyl 5,5-dimethylcyclohexene-1-carboxylate?
methyl 5,5-dimethylcyclohexene-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 20694542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).