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

C12H18O4 — CID 155005880

IUPAC(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESC/C=C/[C@H]1OC2(CCCCC2)O[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-6-9-10(11(13)14)16-12(15-9)7-4-3-5-8-12/h2,6,9-10H,3-5,7-8H2,1H3,(H,13,14)/b6-2+/t9-,10-/m1/s1
InChIKeyQQNNUMFWSHKJIH-NXVMTKBZSA-N
MW226.27 g/mol
LogP2.09
Rot. Bonds2

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

(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155005880) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID155005880
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESC/C=C/[C@H]1OC2(CCCCC2)O[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-6-9-10(11(13)14)16-12(15-9)7-4-3-5-8-12/h2,6,9-10H,3-5,7-8H2,1H3,(H,13,14)/b6-2+/t9-,10-/m1/s1
InChIKeyQQNNUMFWSHKJIH-NXVMTKBZSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.09
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)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (CID 155005880) is (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is C/C=C/[C@H]1OC2(CCCCC2)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QQNNUMFWSHKJIH-NXVMTKBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-6-9-10(11(13)14)16-12(15-9)7-4-3-5-8-12/h2,6,9-10H,3-5,7-8H2,1H3,(H,13,14)/b6-2+/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).