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

C14H22O4 — CID 160932053

IUPAC(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen
SMILESCC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2.[H][H].[H][H]
InChIInChI=1S/C14H18O4.2H2/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);2*1H/b5-3+;;
InChIKeySTJUQZKABVFFDN-RQCPZROWSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds1

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

(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen (PubChem CID 160932053) has the molecular formula C14H22O4 and a molecular weight of 254.33 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 hydrogen.

Molecular Properties

Compound Name(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen
PubChem CID160932053
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen
SMILESCC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2.[H][H].[H][H]
InChIInChI=1S/C14H18O4.2H2/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);2*1H/b5-3+;;
InChIKeySTJUQZKABVFFDN-RQCPZROWSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
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;molecular hydrogen?
The IUPAC name of (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen (CID 160932053) is (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen.
What is the SMILES notation for (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen?
The canonical SMILES for (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen is CC1(/C=C/C#CC(=O)O)CCC2(CC1)OCCO2.[H][H].[H][H].
What is the InChIKey of (E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen?
The InChIKey is STJUQZKABVFFDN-RQCPZROWSA-N. The full InChI is InChI=1S/C14H18O4.2H2/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);2*1H/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;molecular hydrogen?
(E)-5-(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-en-2-ynoic acid;molecular hydrogen has a molecular weight of 254.33 g/mol, XLogP of 2.45, 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;molecular hydrogen is sourced from PubChem (CID 160932053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).