trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

C11H18O3 — CID 11367622

IUPACtrans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1C(=O)OC
InChIInChI=1S/C11H18O3/c1-7-5-6-8(12)11(2,3)9(7)10(13)14-4/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m0/s1
InChIKeyMWLLUJQOCRDLCR-IUCAKERBSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds1

About trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (PubChem CID 11367622) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
PubChem CID11367622
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1C(=O)OC
InChIInChI=1S/C11H18O3/c1-7-5-6-8(12)11(2,3)9(7)10(13)14-4/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m0/s1
InChIKeyMWLLUJQOCRDLCR-IUCAKERBSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (CID 11367622) is trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is C=C1CC[C@H](O)C(C)(C)[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The InChIKey is MWLLUJQOCRDLCR-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-5-6-8(12)11(2,3)9(7)10(13)14-4/h8-9,12H,1,5-6H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 11367622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).