methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate

C9H14O4 — CID 101484989

IUPACmethyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCCC(O)O1
InChIInChI=1S/C9H14O4/c1-12-8(10)6-5-7-3-2-4-9(11)13-7/h5-7,9,11H,2-4H2,1H3/b6-5+
InChIKeyXWKBJIPLSWWWFM-AATRIKPKSA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds2

About methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate

methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate (PubChem CID 101484989) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
PubChem CID101484989
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCCC(O)O1
InChIInChI=1S/C9H14O4/c1-12-8(10)6-5-7-3-2-4-9(11)13-7/h5-7,9,11H,2-4H2,1H3/b6-5+
InChIKeyXWKBJIPLSWWWFM-AATRIKPKSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
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methyl 3-(3-oxocyclopentyl)prop-2-enoate
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methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
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methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
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methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 87083563
methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate
CID 134894471
methyl (Z)-3-[(3S,5S)-5-ethoxydioxolan-3-yl]prop-2-enoate
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4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
methyl (Z)-3-(1-methylpiperidin-3-yl)prop-2-enoate
CID 117266160
ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
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CID 104575626

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate (CID 101484989) is methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate is COC(=O)/C=C/C1CCCC(O)O1.
What is the InChIKey of methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate?
The InChIKey is XWKBJIPLSWWWFM-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-8(10)6-5-7-3-2-4-9(11)13-7/h5-7,9,11H,2-4H2,1H3/b6-5+.
What are the key properties of methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate?
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate is sourced from PubChem (CID 101484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).