(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol

C13H22O4 — CID 169448047

IUPAC(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol
SMILESCC1(OC/C=C\CO)COC2(CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-12(15-10-6-5-9-14)11-16-13(17-12)7-3-2-4-8-13/h5-6,14H,2-4,7-11H2,1H3/b6-5-
InChIKeyAJXSFOVMGVGEMB-WAYWQWQTSA-N
MW242.31 g/mol
LogP1.97
Rot. Bonds4

About (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol

(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol (PubChem CID 169448047) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol
PubChem CID169448047
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol
SMILESCC1(OC/C=C\CO)COC2(CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-12(15-10-6-5-9-14)11-16-13(17-12)7-3-2-4-8-13/h5-6,14H,2-4,7-11H2,1H3/b6-5-
InChIKeyAJXSFOVMGVGEMB-WAYWQWQTSA-N
XLogP1.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol?
The IUPAC name of (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol (CID 169448047) is (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol.
What is the SMILES notation for (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol?
The canonical SMILES for (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol is CC1(OC/C=C\CO)COC2(CCCCC2)O1.
What is the InChIKey of (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol?
The InChIKey is AJXSFOVMGVGEMB-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(15-10-6-5-9-14)11-16-13(17-12)7-3-2-4-8-13/h5-6,14H,2-4,7-11H2,1H3/b6-5-.
What are the key properties of (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol?
(Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol has a molecular weight of 242.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-methyl-1,4-dioxaspiro[4.5]decan-3-yl)oxy]but-2-en-1-ol is sourced from PubChem (CID 169448047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).