(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate

C16H17ClO5 — CID 162869443

IUPAC(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate
SMILESCC#CC#CC=C1OC2(CCC(OC(C)=O)CO2)C(O)C1Cl
InChIInChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3
InChIKeyTZXLQQXPYRGBRA-UHFFFAOYSA-N
MW324.76 g/mol
LogP1.33
Rot. Bonds1

About (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate

(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate (PubChem CID 162869443) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate.

Molecular Properties

Compound Name(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate
PubChem CID162869443
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate
SMILESCC#CC#CC=C1OC2(CCC(OC(C)=O)CO2)C(O)C1Cl
InChIInChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3
InChIKeyTZXLQQXPYRGBRA-UHFFFAOYSA-N
XLogP1.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate?
The IUPAC name of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate (CID 162869443) is (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate.
What is the SMILES notation for (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate?
The canonical SMILES for (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate is CC#CC#CC=C1OC2(CCC(OC(C)=O)CO2)C(O)C1Cl.
What is the InChIKey of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate?
The InChIKey is TZXLQQXPYRGBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3.
What are the key properties of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate?
(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate has a molecular weight of 324.76 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate is sourced from PubChem (CID 162869443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).