(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate

C16H18O5 — CID 155908404

IUPAC(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate
SMILESCC#CC#CC=C1OC2(CCCCO2)C(O)C1OC(C)=O
InChIInChI=1S/C16H18O5/c1-3-4-5-6-9-13-14(20-12(2)17)15(18)16(21-13)10-7-8-11-19-16/h9,14-15,18H,7-8,10-11H2,1-2H3
InChIKeyGSEJYTXIPBKHKH-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.12
Rot. Bonds1

About (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate

(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate (PubChem CID 155908404) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate.

Molecular Properties

Compound Name(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate
PubChem CID155908404
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate
SMILESCC#CC#CC=C1OC2(CCCCO2)C(O)C1OC(C)=O
InChIInChI=1S/C16H18O5/c1-3-4-5-6-9-13-14(20-12(2)17)15(18)16(21-13)10-7-8-11-19-16/h9,14-15,18H,7-8,10-11H2,1-2H3
InChIKeyGSEJYTXIPBKHKH-UHFFFAOYSA-N
XLogP1.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate?
The IUPAC name of (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate (CID 155908404) is (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate.
What is the SMILES notation for (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate?
The canonical SMILES for (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate is CC#CC#CC=C1OC2(CCCCO2)C(O)C1OC(C)=O.
What is the InChIKey of (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate?
The InChIKey is GSEJYTXIPBKHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-4-5-6-9-13-14(20-12(2)17)15(18)16(21-13)10-7-8-11-19-16/h9,14-15,18H,7-8,10-11H2,1-2H3.
What are the key properties of (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate?
(2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate has a molecular weight of 290.31 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate is sourced from PubChem (CID 155908404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).