1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one

C12H14O2 — CID 143096221

IUPAC1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one
SMILESCC(=O)COC/C1=C/C=C\CC#CC1
InChIInChI=1S/C12H14O2/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12/h3,5,7H,2,8-10H2,1H3/b5-3-,12-7+
InChIKeySUPRKAPTUJRYQU-OIVCMARKSA-N
MW190.24 g/mol
LogP1.87
Rot. Bonds4

About 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one

1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one (PubChem CID 143096221) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one.

Molecular Properties

Compound Name1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one
PubChem CID143096221
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one
SMILESCC(=O)COC/C1=C/C=C\CC#CC1
InChIInChI=1S/C12H14O2/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12/h3,5,7H,2,8-10H2,1H3/b5-3-,12-7+
InChIKeySUPRKAPTUJRYQU-OIVCMARKSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one?
The IUPAC name of 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one (CID 143096221) is 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one.
What is the SMILES notation for 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one?
The canonical SMILES for 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one is CC(=O)COC/C1=C/C=C\CC#CC1.
What is the InChIKey of 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one?
The InChIKey is SUPRKAPTUJRYQU-OIVCMARKSA-N. The full InChI is InChI=1S/C12H14O2/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12/h3,5,7H,2,8-10H2,1H3/b5-3-,12-7+.
What are the key properties of 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one?
1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one has a molecular weight of 190.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one is sourced from PubChem (CID 143096221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).