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

C22H42O2 — CID 25066255

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-14-22(23)24-21-17-19(4)15-16-20(21)18(2)3/h18-21H,5-17H2,1-4H3/t19-,20+,21-/m1/s1
InChIKeyDKFFWVHIJZJJCM-QHAWAJNXSA-N
MW338.58 g/mol
LogP6.91
Rot. Bonds12

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate (PubChem CID 25066255) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate
PubChem CID25066255
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-14-22(23)24-21-17-19(4)15-16-20(21)18(2)3/h18-21H,5-17H2,1-4H3/t19-,20+,21-/m1/s1
InChIKeyDKFFWVHIJZJJCM-QHAWAJNXSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.91
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] dodecanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate (CID 25066255) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is DKFFWVHIJZJJCM-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-14-22(23)24-21-17-19(4)15-16-20(21)18(2)3/h18-21H,5-17H2,1-4H3/t19-,20+,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] dodecanoate has a molecular weight of 338.58 g/mol, XLogP of 6.91, 12 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] dodecanoate is sourced from PubChem (CID 25066255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).