(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid

C14H18O4 — CID 59068827

IUPAC(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid
SMILESCC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2
InChIInChI=1S/C14H18O4/c1-13(5-3-2-4-12(15)16)6-8-14(9-7-13)17-10-11-18-14/h3,5H,6-11H2,1H3,(H,15,16)/b5-3+
InChIKeyFBHLNPZHRUUDGG-HWKANZROSA-N
MW250.29 g/mol
LogP1.95
Rot. Bonds1

About (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid

(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid (PubChem CID 59068827) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid.

Molecular Properties

Compound Name(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid
PubChem CID59068827
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid
SMILESCC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2
InChIInChI=1S/C14H18O4/c1-13(5-3-2-4-12(15)16)6-8-14(9-7-13)17-10-11-18-14/h3,5H,6-11H2,1H3,(H,15,16)/b5-3+
InChIKeyFBHLNPZHRUUDGG-HWKANZROSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid?
The IUPAC name of (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid (CID 59068827) is (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid.
What is the SMILES notation for (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid?
The canonical SMILES for (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid is CC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2.
What is the InChIKey of (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid?
The InChIKey is FBHLNPZHRUUDGG-HWKANZROSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(5-3-2-4-12(15)16)6-8-14(9-7-13)17-10-11-18-14/h3,5H,6-11H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid?
(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid is sourced from PubChem (CID 59068827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).