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

C7H12O4 — CID 14141015

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C)OC[C@H](CC(=O)O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyOIUZBDNWEHNDHO-YFKPBYRVSA-N
MW160.17 g/mol
LogP0.61
Rot. Bonds2

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 14141015) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID14141015
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C)OC[C@H](CC(=O)O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyOIUZBDNWEHNDHO-YFKPBYRVSA-N
XLogP0.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169750
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
CID 78099434
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716202
2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
CID 130305937

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (CID 14141015) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is CC1(C)OC[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is OIUZBDNWEHNDHO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)3-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 160.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 14141015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).