(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

C13H20O4 — CID 155005884

IUPAC(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESC/C=C/[C@H]1OC2(CCC(C)CC2)O[C@H]1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-10-11(12(14)15)17-13(16-10)7-5-9(2)6-8-13/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9?,10-,11-,13?/m1/s1
InChIKeyFNQYHBYEJQXJCD-APNWMPADSA-N
MW240.30 g/mol
LogP2.34
Rot. Bonds2

About (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155005884) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID155005884
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESC/C=C/[C@H]1OC2(CCC(C)CC2)O[C@H]1C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-10-11(12(14)15)17-13(16-10)7-5-9(2)6-8-13/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9?,10-,11-,13?/m1/s1
InChIKeyFNQYHBYEJQXJCD-APNWMPADSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (CID 155005884) is (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is C/C=C/[C@H]1OC2(CCC(C)CC2)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FNQYHBYEJQXJCD-APNWMPADSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-10-11(12(14)15)17-13(16-10)7-5-9(2)6-8-13/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)/b4-3+/t9?,10-,11-,13?/m1/s1.
What are the key properties of (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155005884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).