6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran

C12H18O2 — CID 11321491

IUPAC6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran
SMILESC=C/C(C)=C(/OCC)C1=CCCCO1
InChIInChI=1S/C12H18O2/c1-4-10(3)12(13-5-2)11-8-6-7-9-14-11/h4,8H,1,5-7,9H2,2-3H3/b12-10+
InChIKeyXZLRUCREXBQNPO-ZRDIBKRKSA-N
MW194.27 g/mol
LogP3.18
Rot. Bonds4

About 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran

6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran (PubChem CID 11321491) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran
PubChem CID11321491
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran
SMILESC=C/C(C)=C(/OCC)C1=CCCCO1
InChIInChI=1S/C12H18O2/c1-4-10(3)12(13-5-2)11-8-6-7-9-14-11/h4,8H,1,5-7,9H2,2-3H3/b12-10+
InChIKeyXZLRUCREXBQNPO-ZRDIBKRKSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran (CID 11321491) is 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran is C=C/C(C)=C(/OCC)C1=CCCCO1.
What is the InChIKey of 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran?
The InChIKey is XZLRUCREXBQNPO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-10(3)12(13-5-2)11-8-6-7-9-14-11/h4,8H,1,5-7,9H2,2-3H3/b12-10+.
What are the key properties of 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran?
6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran has a molecular weight of 194.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-ethoxy-2-methylbuta-1,3-dienyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 11321491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).