[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate

C17H28O3 — CID 163042557

IUPAC[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@@H](C)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C17H28O3/c1-13(12-20-15(3)18)6-5-7-14(2)16-8-10-17(4,19)11-9-16/h6,8,10,14,16,19H,5,7,9,11-12H2,1-4H3/b13-6+/t14-,16+,17+/m1/s1
InChIKeyXHHPQPUHYIXWGX-XWXNAYNKSA-N
MW280.41 g/mol
LogP3.63
Rot. Bonds6

About [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate

[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate (PubChem CID 163042557) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate
PubChem CID163042557
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@@H](C)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C17H28O3/c1-13(12-20-15(3)18)6-5-7-14(2)16-8-10-17(4,19)11-9-16/h6,8,10,14,16,19H,5,7,9,11-12H2,1-4H3/b13-6+/t14-,16+,17+/m1/s1
InChIKeyXHHPQPUHYIXWGX-XWXNAYNKSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
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)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate?
The IUPAC name of [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate (CID 163042557) is [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate.
What is the SMILES notation for [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate?
The canonical SMILES for [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate is CC(=O)OC/C(C)=C/CC[C@@H](C)[C@H]1C=C[C@](C)(O)CC1.
What is the InChIKey of [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate?
The InChIKey is XHHPQPUHYIXWGX-XWXNAYNKSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(12-20-15(3)18)6-5-7-14(2)16-8-10-17(4,19)11-9-16/h6,8,10,14,16,19H,5,7,9,11-12H2,1-4H3/b13-6+/t14-,16+,17+/m1/s1.
What are the key properties of [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate?
[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate is sourced from PubChem (CID 163042557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).