methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate

C16H20O5 — CID 10565561

IUPACmethyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC=C(C#CCOC2CCCCO2)O1
InChIInChI=1S/C16H20O5/c1-18-15(17)12-14-7-4-6-13(21-14)8-5-11-20-16-9-2-3-10-19-16/h6,12,16H,2-4,7,9-11H2,1H3/b14-12+
InChIKeyAAEHUBXLGPGCOQ-WYMLVPIESA-N
MW292.33 g/mol
LogP2.28
Rot. Bonds3

About methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate

methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate (PubChem CID 10565561) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
PubChem CID10565561
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC=C(C#CCOC2CCCCO2)O1
InChIInChI=1S/C16H20O5/c1-18-15(17)12-14-7-4-6-13(21-14)8-5-11-20-16-9-2-3-10-19-16/h6,12,16H,2-4,7,9-11H2,1H3/b14-12+
InChIKeyAAEHUBXLGPGCOQ-WYMLVPIESA-N
XLogP2.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate (CID 10565561) is methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate is COC(=O)/C=C1\CCC=C(C#CCOC2CCCCO2)O1.
What is the InChIKey of methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The InChIKey is AAEHUBXLGPGCOQ-WYMLVPIESA-N. The full InChI is InChI=1S/C16H20O5/c1-18-15(17)12-14-7-4-6-13(21-14)8-5-11-20-16-9-2-3-10-19-16/h6,12,16H,2-4,7,9-11H2,1H3/b14-12+.
What are the key properties of methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate has a molecular weight of 292.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[6-[3-(oxan-2-yloxy)prop-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate is sourced from PubChem (CID 10565561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).