methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate

C11H18O5 — CID 10561436

IUPACmethyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate
SMILESCOC(=O)[C@@H](O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8-9,12H,5,7H2,1-3H3/b6-4+/t8-,9-/m0/s1
InChIKeyDZHKDMKAELCYDG-AIZLHNLISA-N
MW230.26 g/mol
LogP0.62
Rot. Bonds4

About methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate

methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate (PubChem CID 10561436) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate
PubChem CID10561436
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate
SMILESCOC(=O)[C@@H](O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8-9,12H,5,7H2,1-3H3/b6-4+/t8-,9-/m0/s1
InChIKeyDZHKDMKAELCYDG-AIZLHNLISA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-4-enoic acid
CID 101166228
methyl (E,6R)-6-hydroxy-6-[(4S)-2-oxo-1,3-dioxolan-4-yl]hex-4-enoate
CID 134892527
ethyl (E,2R)-2-hydroxyhept-3-enoate
CID 134897229
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 11043441
(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid
CID 21474820
methyl (Z)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 53659584
Ethyl 5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 54401352
ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 57192496
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid
CID 69624974
methyl 2-(hydroxymethyl)-5-methoxy-2H-furan-5-carboxylate
CID 89367734
2-Hydroxy-7-propoxyhept-3-enoic acid
CID 91206766
(Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid
CID 117767311

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate?
The IUPAC name of methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate (CID 10561436) is methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate.
What is the SMILES notation for methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate?
The canonical SMILES for methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate is COC(=O)[C@@H](O)/C=C/C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate?
The InChIKey is DZHKDMKAELCYDG-AIZLHNLISA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8-9,12H,5,7H2,1-3H3/b6-4+/t8-,9-/m0/s1.
What are the key properties of methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate?
methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-3-enoate is sourced from PubChem (CID 10561436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).