methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate

C9H14O5 — CID 10330476

IUPACmethyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate
SMILESCCO[C@@H]1C[C@@H](/C=C\C(=O)OC)OO1
InChIInChI=1S/C9H14O5/c1-3-12-9-6-7(13-14-9)4-5-8(10)11-2/h4-5,7,9H,3,6H2,1-2H3/b5-4-/t7-,9+/m1/s1
InChIKeyQDQJKVIBXYFEKN-NRTJZSHXSA-N
MW202.21 g/mol
LogP0.80
Rot. Bonds4

About methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate

methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate (PubChem CID 10330476) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate
PubChem CID10330476
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate
SMILESCCO[C@@H]1C[C@@H](/C=C\C(=O)OC)OO1
InChIInChI=1S/C9H14O5/c1-3-12-9-6-7(13-14-9)4-5-8(10)11-2/h4-5,7,9H,3,6H2,1-2H3/b5-4-/t7-,9+/m1/s1
InChIKeyQDQJKVIBXYFEKN-NRTJZSHXSA-N
XLogP0.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
(3S,5S)-3-ethoxy-5-methyldioxolane
CID 119097936
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
CID 101484989
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
CID 23208884
methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
CID 15399679
ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 132573847
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
CID 102285322
CID 160615105
CID 160615105
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate (CID 10330476) is methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate is CCO[C@@H]1C[C@@H](/C=C\C(=O)OC)OO1.
What is the InChIKey of methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate?
The InChIKey is QDQJKVIBXYFEKN-NRTJZSHXSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-12-9-6-7(13-14-9)4-5-8(10)11-2/h4-5,7,9H,3,6H2,1-2H3/b5-4-/t7-,9+/m1/s1.
What are the key properties of methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate?
methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate is sourced from PubChem (CID 10330476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).