pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate

C14H24O4 — CID 10777478

IUPACpentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCC(CC)OC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H24O4/c1-3-12(4-2)18-13(15)11-5-7-14(8-6-11)16-9-10-17-14/h11-12H,3-10H2,1-2H3
InChIKeyFCDYFJULCZHZEV-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.65
Rot. Bonds4

About pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate

pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 10777478) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID10777478
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namepentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCC(CC)OC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H24O4/c1-3-12(4-2)18-13(15)11-5-7-14(8-6-11)16-9-10-17-14/h11-12H,3-10H2,1-2H3
InChIKeyFCDYFJULCZHZEV-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 10777478) is pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate is CCC(CC)OC(=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is FCDYFJULCZHZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-12(4-2)18-13(15)11-5-7-14(8-6-11)16-9-10-17-14/h11-12H,3-10H2,1-2H3.
What are the key properties of pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 10777478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).