methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

C11H16O4 — CID 11264309

IUPACmethyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCOC(=O)C#C[C@H](C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-8(5-6-10(12)13-4)9-7-14-11(2,3)15-9/h8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyMFMPPDHHOJGKFR-IUCAKERBSA-N
MW212.24 g/mol
LogP0.95
Rot. Bonds1

About methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (PubChem CID 11264309) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
PubChem CID11264309
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCOC(=O)C#C[C@H](C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-8(5-6-10(12)13-4)9-7-14-11(2,3)15-9/h8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyMFMPPDHHOJGKFR-IUCAKERBSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The IUPAC name of methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (CID 11264309) is methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.
What is the SMILES notation for methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The canonical SMILES for methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is COC(=O)C#C[C@H](C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The InChIKey is MFMPPDHHOJGKFR-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(5-6-10(12)13-4)9-7-14-11(2,3)15-9/h8-9H,7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate has a molecular weight of 212.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is sourced from PubChem (CID 11264309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).