2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid

C11H18O5 — CID 134860487

IUPAC2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid
SMILESC=CC[C@H](OCC(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-4-5-8(14-7-10(12)13)9-6-15-11(2,3)16-9/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+/m0/s1
InChIKeySFLARHOLODCEMC-DTWKUNHWSA-N
MW230.26 g/mol
LogP1.18
Rot. Bonds6

About 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid

2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid (PubChem CID 134860487) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid
PubChem CID134860487
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid
SMILESC=CC[C@H](OCC(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-4-5-8(14-7-10(12)13)9-6-15-11(2,3)16-9/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+/m0/s1
InChIKeySFLARHOLODCEMC-DTWKUNHWSA-N
XLogP1.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid?
The IUPAC name of 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid (CID 134860487) is 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid.
What is the SMILES notation for 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid?
The canonical SMILES for 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid is C=CC[C@H](OCC(=O)O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid?
The InChIKey is SFLARHOLODCEMC-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-5-8(14-7-10(12)13)9-6-15-11(2,3)16-9/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid?
2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid has a molecular weight of 230.26 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoxy]acetic acid is sourced from PubChem (CID 134860487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).