methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

C14H24O5 — CID 59100053

IUPACmethyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCC(C/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)C(=O)OC
InChIInChI=1S/C14H24O5/c1-5-10(13(16)17-4)7-6-8-11-12(9-15)19-14(2,3)18-11/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10?,11-,12+/m0/s1
InChIKeyVHUZYQXEPZECPX-GGTCMMPRSA-N
MW272.34 g/mol
LogP1.64
Rot. Bonds6

About methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 59100053) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID59100053
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCC(C/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)C(=O)OC
InChIInChI=1S/C14H24O5/c1-5-10(13(16)17-4)7-6-8-11-12(9-15)19-14(2,3)18-11/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10?,11-,12+/m0/s1
InChIKeyVHUZYQXEPZECPX-GGTCMMPRSA-N
XLogP1.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.64
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

methyl (Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
CID 16758353
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 11615686
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 134971260
(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol
CID 135065817
ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138968205
(2e,5s,6r)-6,7-Dihydroxy-5-(methoxymethoxy)hept-2-en-1-yl 2,2-dimethylpropanoate
CID 139210700
ethyl (S,z)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 154585836
methyl (5R)-5-[(2R,3S,6S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
CID 6636384

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 59100053) is methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is CCC(C/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is VHUZYQXEPZECPX-GGTCMMPRSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-10(13(16)17-4)7-6-8-11-12(9-15)19-14(2,3)18-11/h6,8,10-12,15H,5,7,9H2,1-4H3/b8-6+/t10?,11-,12+/m0/s1.
What are the key properties of methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 59100053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).