[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

C20H32O3 — CID 12047374

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
SMILESC/C(C=O)=C\CC[C@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H32O3/c1-14(7-6-8-15(2)13-21)11-18(22)23-17-12-16-9-10-20(17,5)19(16,3)4/h8,13-14,16-17H,6-7,9-12H2,1-5H3/b15-8+/t14-,16+,17-,20-/m0/s1
InChIKeyKTMRENYEKLIDBV-GGGDOAPKSA-N
MW320.47 g/mol
LogP4.70
Rot. Bonds7

About [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate (PubChem CID 12047374) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
PubChem CID12047374
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
SMILESC/C(C=O)=C\CC[C@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H32O3/c1-14(7-6-8-15(2)13-21)11-18(22)23-17-12-16-9-10-20(17,5)19(16,3)4/h8,13-14,16-17H,6-7,9-12H2,1-5H3/b15-8+/t14-,16+,17-,20-/m0/s1
InChIKeyKTMRENYEKLIDBV-GGGDOAPKSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate (CID 12047374) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate is C/C(C=O)=C\CC[C@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The InChIKey is KTMRENYEKLIDBV-GGGDOAPKSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(7-6-8-15(2)13-21)11-18(22)23-17-12-16-9-10-20(17,5)19(16,3)4/h8,13-14,16-17H,6-7,9-12H2,1-5H3/b15-8+/t14-,16+,17-,20-/m0/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate is sourced from PubChem (CID 12047374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).