2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid

C15H26O5 — CID 11161971

IUPAC2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)CCC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C15H26O5/c1-10(2)7-6-8-15(9-11(16)17)12(18)19-13(20-15)14(3,4)5/h10,13H,6-9H2,1-5H3,(H,16,17)/t13-,15+/m0/s1
InChIKeyRWNQLGWCUTVRLV-DZGCQCFKSA-N
MW286.37 g/mol
LogP2.97
Rot. Bonds6

About 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid

2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid (PubChem CID 11161971) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
PubChem CID11161971
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)CCC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C15H26O5/c1-10(2)7-6-8-15(9-11(16)17)12(18)19-13(20-15)14(3,4)5/h10,13H,6-9H2,1-5H3,(H,16,17)/t13-,15+/m0/s1
InChIKeyRWNQLGWCUTVRLV-DZGCQCFKSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid (CID 11161971) is 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid is CC(C)CCC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is RWNQLGWCUTVRLV-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H26O5/c1-10(2)7-6-8-15(9-11(16)17)12(18)19-13(20-15)14(3,4)5/h10,13H,6-9H2,1-5H3,(H,16,17)/t13-,15+/m0/s1.
What are the key properties of 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 286.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-tert-butyl-4-(4-methylpentyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 11161971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).