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

C19H30O6 — CID 122695387

IUPAC2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCCCCOC(C)(C)C#CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C19H30O6/c1-7-8-12-23-18(5,6)10-9-11-19(13-14(20)21)15(22)24-16(25-19)17(2,3)4/h16H,7-8,11-13H2,1-6H3,(H,20,21)/t16-,19+/m0/s1
InChIKeyCSZFPGZPZXAQJU-QFBILLFUSA-N
MW354.44 g/mol
LogP3.13
Rot. Bonds7

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

2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid (PubChem CID 122695387) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
PubChem CID122695387
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCCCCOC(C)(C)C#CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C19H30O6/c1-7-8-12-23-18(5,6)10-9-11-19(13-14(20)21)15(22)24-16(25-19)17(2,3)4/h16H,7-8,11-13H2,1-6H3,(H,20,21)/t16-,19+/m0/s1
InChIKeyCSZFPGZPZXAQJU-QFBILLFUSA-N
XLogP3.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid (CID 122695387) is 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid is CCCCOC(C)(C)C#CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is CSZFPGZPZXAQJU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H30O6/c1-7-8-12-23-18(5,6)10-9-11-19(13-14(20)21)15(22)24-16(25-19)17(2,3)4/h16H,7-8,11-13H2,1-6H3,(H,20,21)/t16-,19+/m0/s1.
What are the key properties of 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 354.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 122695387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).