[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate

C11H20O2 — CID 87491817

IUPAC[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
SMILESCC(C)[C@@H]1CC[C@H](C)[C@H](OC=O)C1
InChIInChI=1S/C11H20O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyVHNSZTIZRPNZCO-HBNTYKKESA-N
MW184.28 g/mol
LogP2.62
Rot. Bonds3

About [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate

[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate (PubChem CID 87491817) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
PubChem CID87491817
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
SMILESCC(C)[C@@H]1CC[C@H](C)[C@H](OC=O)C1
InChIInChI=1S/C11H20O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyVHNSZTIZRPNZCO-HBNTYKKESA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate?
The IUPAC name of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate (CID 87491817) is [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate.
What is the SMILES notation for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate?
The canonical SMILES for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate is CC(C)[C@@H]1CC[C@H](C)[C@H](OC=O)C1.
What is the InChIKey of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate?
The InChIKey is VHNSZTIZRPNZCO-HBNTYKKESA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate?
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate has a molecular weight of 184.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate is sourced from PubChem (CID 87491817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).