2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid

C9H14O4 — CID 14545748

IUPAC2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid
SMILESC=CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C9H14O4/c1-2-3-4-9(7-8(10)11)12-5-6-13-9/h2H,1,3-7H2,(H,10,11)
InChIKeyXRQSJVLZZPBNBC-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds5

About 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid

2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid (PubChem CID 14545748) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid
PubChem CID14545748
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid
SMILESC=CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C9H14O4/c1-2-3-4-9(7-8(10)11)12-5-6-13-9/h2H,1,3-7H2,(H,10,11)
InChIKeyXRQSJVLZZPBNBC-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010989
2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038766
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 9991278
2-[2-[(Z)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 10466253
2-(2-Pent-4-enyl-1,3-dioxolan-2-yl)acetic acid
CID 10899640
(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11412982
Tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 23584752

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid?
The IUPAC name of 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid (CID 14545748) is 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid.
What is the SMILES notation for 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid?
The canonical SMILES for 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid is C=CCCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid?
The InChIKey is XRQSJVLZZPBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-9(7-8(10)11)12-5-6-13-9/h2H,1,3-7H2,(H,10,11).
What are the key properties of 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid?
2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetic acid is sourced from PubChem (CID 14545748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).