(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid

C9H16O5 — CID 118910614

IUPAC(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCCCCOC[C@H]1OC[C@@H](C(=O)O)O1
InChIInChI=1S/C9H16O5/c1-2-3-4-12-6-8-13-5-7(14-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyCOMLDRJZECQXKB-YUMQZZPRSA-N
MW204.22 g/mol
LogP0.63
Rot. Bonds6

About (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid

(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 118910614) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID118910614
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESCCCCOC[C@H]1OC[C@@H](C(=O)O)O1
InChIInChI=1S/C9H16O5/c1-2-3-4-12-6-8-13-5-7(14-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyCOMLDRJZECQXKB-YUMQZZPRSA-N
XLogP0.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid (CID 118910614) is (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid is CCCCOC[C@H]1OC[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is COMLDRJZECQXKB-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-3-4-12-6-8-13-5-7(14-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid?
(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 204.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 118910614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).