[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate

C28H52O2 — CID 20838909

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h12-13,24-27H,5-11,14-23H2,1-4H3/b13-12-/t25-,26+,27-/m0/s1
InChIKeyKSXDYSUCRAXJBC-IYCLMPOZSA-N
MW420.72 g/mol
LogP9.03
Rot. Bonds17

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate (PubChem CID 20838909) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate
PubChem CID20838909
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h12-13,24-27H,5-11,14-23H2,1-4H3/b13-12-/t25-,26+,27-/m0/s1
InChIKeyKSXDYSUCRAXJBC-IYCLMPOZSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate (CID 20838909) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate?
The InChIKey is KSXDYSUCRAXJBC-IYCLMPOZSA-N. The full InChI is InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h12-13,24-27H,5-11,14-23H2,1-4H3/b13-12-/t25-,26+,27-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate has a molecular weight of 420.72 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 20838909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).