[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate

C17H26O3 — CID 163013068

IUPAC[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C17H26O3/c1-12-8-9-16(17(19)10-12)14(3)7-5-6-13(2)11-20-15(4)18/h6,10,14,16H,5,7-9,11H2,1-4H3/b13-6+/t14-,16+/m1/s1
InChIKeyLBPHJZYAXMUWEP-NZTAJPAGSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds6

About [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate

[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate (PubChem CID 163013068) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate
PubChem CID163013068
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C17H26O3/c1-12-8-9-16(17(19)10-12)14(3)7-5-6-13(2)11-20-15(4)18/h6,10,14,16H,5,7-9,11H2,1-4H3/b13-6+/t14-,16+/m1/s1
InChIKeyLBPHJZYAXMUWEP-NZTAJPAGSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate?
The IUPAC name of [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate (CID 163013068) is [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate.
What is the SMILES notation for [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate?
The canonical SMILES for [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate is CC(=O)OC/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate?
The InChIKey is LBPHJZYAXMUWEP-NZTAJPAGSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-8-9-16(17(19)10-12)14(3)7-5-6-13(2)11-20-15(4)18/h6,10,14,16H,5,7-9,11H2,1-4H3/b13-6+/t14-,16+/m1/s1.
What are the key properties of [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate?
[(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enyl] acetate is sourced from PubChem (CID 163013068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).