[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate

C17H16O5 — CID 85249047

IUPAC[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
SMILESCC=CC#CC#CC(OC(C)=O)C(OC(C)=O)c1ccco1
InChIInChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3
InChIKeyWCXFKFDHRIMXRF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.40
Rot. Bonds4

About [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate

[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate (PubChem CID 85249047) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
PubChem CID85249047
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
SMILESCC=CC#CC#CC(OC(C)=O)C(OC(C)=O)c1ccco1
InChIInChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3
InChIKeyWCXFKFDHRIMXRF-UHFFFAOYSA-N
XLogP2.40
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
[(S)-furan-2-yl-(4-propan-2-ylphenyl)methyl] acetate
CID 166439605
3-(furan-2-yl)pentane-2,4-dione
CID 12548240
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
methyl (4R)-4-(furan-2-yl)-4-hydroxybut-2-ynoate
CID 102087738
1,4-bis(furan-2-yl)but-2-yne-1,4-diol
CID 565624
1-(furan-2-yl)propyl prop-2-enoate
CID 140979889
[(1R)-1-(furan-2-yl)-2-methylpropyl] 2,2-diphenylacetate
CID 102259545
2-(8-methoxyocta-1,7-dien-3,5-diynyl)furan
CID 78125123
2,2-bis(furan-2-yl)acetyl chloride
CID 87723454
4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
CID 14223499

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate?
The IUPAC name of [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate (CID 85249047) is [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate.
What is the SMILES notation for [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate?
The canonical SMILES for [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate is CC=CC#CC#CC(OC(C)=O)C(OC(C)=O)c1ccco1.
What is the InChIKey of [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate?
The InChIKey is WCXFKFDHRIMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3.
What are the key properties of [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate?
[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate is sourced from PubChem (CID 85249047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).