methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate

C14H20O5 — CID 10849485

IUPACmethyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
SMILESC=C[C@@H]1OC(C)(CCC(=O)CC(=O)OC)O[C@H]1C=C
InChIInChI=1S/C14H20O5/c1-5-11-12(6-2)19-14(3,18-11)8-7-10(15)9-13(16)17-4/h5-6,11-12H,1-2,7-9H2,3-4H3/t11-,12-/m0/s1
InChIKeyLYXHYUCEQDVHAU-RYUDHWBXSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds7

About methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate

methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate (PubChem CID 10849485) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
PubChem CID10849485
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
SMILESC=C[C@@H]1OC(C)(CCC(=O)CC(=O)OC)O[C@H]1C=C
InChIInChI=1S/C14H20O5/c1-5-11-12(6-2)19-14(3,18-11)8-7-10(15)9-13(16)17-4/h5-6,11-12H,1-2,7-9H2,3-4H3/t11-,12-/m0/s1
InChIKeyLYXHYUCEQDVHAU-RYUDHWBXSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate with MolForge

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Related Compounds

Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
CID 134833047
Ethyl 7-(methoxymethoxy)-3-oxonon-8-enoate
CID 118179619
Methyl 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
CID 134264083
6-[2,2-Dimethyl-5-(2-oxoethenyl)-1,3-dioxolan-4-yl]hexan-2-one
CID 140333728
(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one
CID 10922209
2,2-Dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one
CID 13309117
Methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate
CID 13350464
methyl (7R)-7-methoxycarbonyloxy-3-oxonon-8-enoate
CID 13350465
(5S)-2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one
CID 71408368

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate?
The IUPAC name of methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate (CID 10849485) is methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate?
The canonical SMILES for methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate is C=C[C@@H]1OC(C)(CCC(=O)CC(=O)OC)O[C@H]1C=C.
What is the InChIKey of methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate?
The InChIKey is LYXHYUCEQDVHAU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-11-12(6-2)19-14(3,18-11)8-7-10(15)9-13(16)17-4/h5-6,11-12H,1-2,7-9H2,3-4H3/t11-,12-/m0/s1.
What are the key properties of methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate?
methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate has a molecular weight of 268.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate is sourced from PubChem (CID 10849485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).