methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

C10H16O3 — CID 134152353

IUPACmethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyDTLDGAQUUVCLEC-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds1

About methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (PubChem CID 134152353) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
PubChem CID134152353
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyDTLDGAQUUVCLEC-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (CID 134152353) is methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CCC1O.
What is the InChIKey of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The InChIKey is DTLDGAQUUVCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3.
What are the key properties of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 134152353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).