[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate

C16H26O2 — CID 71587889

IUPAC[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+/t13-,15+/m0/s1
InChIKeyTYUPZTIJMKMYHL-YLNVSZPXSA-N
MW250.38 g/mol
LogP4.27
Rot. Bonds3

About [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate

[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate (PubChem CID 71587889) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate
PubChem CID71587889
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+/t13-,15+/m0/s1
InChIKeyTYUPZTIJMKMYHL-YLNVSZPXSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate (CID 71587889) is [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate?
The InChIKey is TYUPZTIJMKMYHL-YLNVSZPXSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+/t13-,15+/m0/s1.
What are the key properties of [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate?
[(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-3-methyl-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-yl] acetate is sourced from PubChem (CID 71587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).