(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid

C10H12O5 — CID 57221642

IUPAC(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C10H12O5/c1-4-5-6(8(11)12)7-9(13)15-10(2,3)14-7/h1,6-7H,5H2,2-3H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyBDBVBHUFAFOEFB-RQJHMYQMSA-N
MW212.20 g/mol
LogP0.39
Rot. Bonds3

About (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid

(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid (PubChem CID 57221642) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid
PubChem CID57221642
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C10H12O5/c1-4-5-6(8(11)12)7-9(13)15-10(2,3)14-7/h1,6-7H,5H2,2-3H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyBDBVBHUFAFOEFB-RQJHMYQMSA-N
XLogP0.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)propanoic acid
CID 20679214
2,2-Dibutoxy-3-ethylbutanedioic acid
CID 21653381
2,2-Diethoxy-3-ethylbutanedioic acid
CID 23215393
dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate
CID 57287637
(2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 58488020
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 58488031
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid
CID 67856327
2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 68823820
5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid;(2R)-2-(3-hydroxyprop-2-ynyl)butanedioic acid
CID 69901437
2-[(2R,4R)-4-(4-butoxy-4-methylpent-2-ynyl)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 122695387
(4R,5R)-2,2-dimethyl-5-[(2S)-1-(2-methylpropoxy)-1-oxobut-3-yn-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
CID 129211759
Prop-2-ynyl 2-oxo-5-propan-2-yl-1,3-dioxolane-4-carboxylate
CID 134599659

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid (CID 57221642) is (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid is C#CC[C@@H](C(=O)O)[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid?
The InChIKey is BDBVBHUFAFOEFB-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-5-6(8(11)12)7-9(13)15-10(2,3)14-7/h1,6-7H,5H2,2-3H3,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid?
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-ynoic acid is sourced from PubChem (CID 57221642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).