(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid

C10H16O3 — CID 102170499

IUPAC(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid
SMILESCC(C)=C[C@H]1C[C@H](C(=O)O)CCO1
InChIInChI=1S/C10H16O3/c1-7(2)5-9-6-8(10(11)12)3-4-13-9/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyPHYRDHNRZZXQPO-BDAKNGLRSA-N
MW184.24 g/mol
LogP1.83
Rot. Bonds2

About (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid

(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid (PubChem CID 102170499) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid
PubChem CID102170499
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid
SMILESCC(C)=C[C@H]1C[C@H](C(=O)O)CCO1
InChIInChI=1S/C10H16O3/c1-7(2)5-9-6-8(10(11)12)3-4-13-9/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
InChIKeyPHYRDHNRZZXQPO-BDAKNGLRSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid (CID 102170499) is (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid is CC(C)=C[C@H]1C[C@H](C(=O)O)CCO1.
What is the InChIKey of (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid?
The InChIKey is PHYRDHNRZZXQPO-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)5-9-6-8(10(11)12)3-4-13-9/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1.
What are the key properties of (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid?
(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carboxylic acid is sourced from PubChem (CID 102170499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).