trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate

C12H20O3 — CID 10512735

IUPACtrans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C12H20O3/c1-8(2)15-11(13)12(14)7-9(3)5-6-10(12)4/h8,10,14H,3,5-7H2,1-2,4H3/t10-,12+/m1/s1
InChIKeyATXAXSGYNIHTPH-PWSUYJOCSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate

trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate (PubChem CID 10512735) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate
PubChem CID10512735
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C12H20O3/c1-8(2)15-11(13)12(14)7-9(3)5-6-10(12)4/h8,10,14H,3,5-7H2,1-2,4H3/t10-,12+/m1/s1
InChIKeyATXAXSGYNIHTPH-PWSUYJOCSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
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-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate (CID 10512735) is trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate is C=C1CC[C@@H](C)[C@](O)(C(=O)OC(C)C)C1.
What is the InChIKey of trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate?
The InChIKey is ATXAXSGYNIHTPH-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)15-11(13)12(14)7-9(3)5-6-10(12)4/h8,10,14H,3,5-7H2,1-2,4H3/t10-,12+/m1/s1.
What are the key properties of trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate?
trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,2R)-1-hydroxy-2-methyl-5-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10512735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).