(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate

C14H24O5 — CID 12813220

IUPAC(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate
SMILESCCCC1(C)OCC2(CCC1OC(C)=O)OCCO2
InChIInChI=1S/C14H24O5/c1-4-6-13(3)12(19-11(2)15)5-7-14(10-18-13)16-8-9-17-14/h12H,4-10H2,1-3H3
InChIKeyKURVSBZKFYQZGT-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.03
Rot. Bonds3

About (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate

(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate (PubChem CID 12813220) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate.

Molecular Properties

Compound Name(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate
PubChem CID12813220
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate
SMILESCCCC1(C)OCC2(CCC1OC(C)=O)OCCO2
InChIInChI=1S/C14H24O5/c1-4-6-13(3)12(19-11(2)15)5-7-14(10-18-13)16-8-9-17-14/h12H,4-10H2,1-3H3
InChIKeyKURVSBZKFYQZGT-UHFFFAOYSA-N
XLogP2.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate?
The IUPAC name of (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate (CID 12813220) is (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate.
What is the SMILES notation for (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate?
The canonical SMILES for (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate is CCCC1(C)OCC2(CCC1OC(C)=O)OCCO2.
What is the InChIKey of (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate?
The InChIKey is KURVSBZKFYQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-6-13(3)12(19-11(2)15)5-7-14(10-18-13)16-8-9-17-14/h12H,4-10H2,1-3H3.
What are the key properties of (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate?
(9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate has a molecular weight of 272.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-propyl-1,4,10-trioxaspiro[4.6]undecan-8-yl) acetate is sourced from PubChem (CID 12813220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).