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

C16H30O2 — CID 25066250

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyVDXDHXCHHMIDPX-QLFBSQMISA-N
MW254.41 g/mol
LogP4.57
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate (PubChem CID 25066250) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate
PubChem CID25066250
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyVDXDHXCHHMIDPX-QLFBSQMISA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate (CID 25066250) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate is CCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate?
The InChIKey is VDXDHXCHHMIDPX-QLFBSQMISA-N. The full InChI is InChI=1S/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate has a molecular weight of 254.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate is sourced from PubChem (CID 25066250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).