[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate

C18H30O3 — CID 10424544

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O3/c1-5-6-7-8-15(19)12-18(20)21-17-11-14(4)9-10-16(17)13(2)3/h5,13-14,16-17H,1,6-12H2,2-4H3/t14-,16+,17+/m1/s1
InChIKeyGELDFKPTCQEBTC-PVAVHDDUSA-N
MW294.44 g/mol
LogP4.31
Rot. Bonds8

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate (PubChem CID 10424544) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate
PubChem CID10424544
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O3/c1-5-6-7-8-15(19)12-18(20)21-17-11-14(4)9-10-16(17)13(2)3/h5,13-14,16-17H,1,6-12H2,2-4H3/t14-,16+,17+/m1/s1
InChIKeyGELDFKPTCQEBTC-PVAVHDDUSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate (CID 10424544) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate is C=CCCCC(=O)CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate?
The InChIKey is GELDFKPTCQEBTC-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-6-7-8-15(19)12-18(20)21-17-11-14(4)9-10-16(17)13(2)3/h5,13-14,16-17H,1,6-12H2,2-4H3/t14-,16+,17+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxooct-7-enoate is sourced from PubChem (CID 10424544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).