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

C14H20O2 — CID 143096220

IUPAC1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane
SMILESCC.CC(=O)COC/C1=C/C=C\CC#CC1
InChIInChI=1S/C12H14O2.C2H6/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12;1-2/h3,5,7H,2,8-10H2,1H3;1-2H3/b5-3-,12-7+;
InChIKeyIUXITGRZWHIWLP-SQZNJMCVSA-N
MW220.31 g/mol
LogP2.90
Rot. Bonds4

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

1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane (PubChem CID 143096220) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane.

Molecular Properties

Compound Name1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane
PubChem CID143096220
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane
SMILESCC.CC(=O)COC/C1=C/C=C\CC#CC1
InChIInChI=1S/C12H14O2.C2H6/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12;1-2/h3,5,7H,2,8-10H2,1H3;1-2H3/b5-3-,12-7+;
InChIKeyIUXITGRZWHIWLP-SQZNJMCVSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.90
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;ethane?
The IUPAC name of 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane (CID 143096220) is 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane.
What is the SMILES notation for 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane?
The canonical SMILES for 1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane is CC.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;ethane?
The InChIKey is IUXITGRZWHIWLP-SQZNJMCVSA-N. The full InChI is InChI=1S/C12H14O2.C2H6/c1-11(13)9-14-10-12-7-5-3-2-4-6-8-12;1-2/h3,5,7H,2,8-10H2,1H3;1-2H3/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;ethane?
1-[[(1E,3Z)-cycloocta-1,3-dien-6-yn-1-yl]methoxy]propan-2-one;ethane has a molecular weight of 220.31 g/mol, XLogP of 2.90, 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;ethane is sourced from PubChem (CID 143096220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).