methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate

C8H14O4 — CID 101037697

IUPACmethyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
SMILESC=CCCCO[C@H](O)C(=O)OC
InChIInChI=1S/C8H14O4/c1-3-4-5-6-12-8(10)7(9)11-2/h3,8,10H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyQSGAVSMBHXFSEV-QMMMGPOBSA-N
MW174.20 g/mol
LogP0.46
Rot. Bonds6

About methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate

methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate (PubChem CID 101037697) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
PubChem CID101037697
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
SMILESC=CCCCO[C@H](O)C(=O)OC
InChIInChI=1S/C8H14O4/c1-3-4-5-6-12-8(10)7(9)11-2/h3,8,10H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyQSGAVSMBHXFSEV-QMMMGPOBSA-N
XLogP0.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-hydroxy-2-pent-4-enoxyacetate
CID 101037696
methyl (4E)-2-hydroxydeca-4,9-dienoate
CID 19751808
2-pent-4-enoxypentan-3-one
CID 79112811
methyl (2R)-2-methylnon-8-enoate
CID 58289580
2-fluoro-2-pent-4-enoxyacetic acid
CID 79356959
dimethyl 2-octa-1,7-dien-3-ylpropanedioate
CID 134981107
pent-4-enyl 2,2-dibromoacetate
CID 527599
methyl 2-cyanohept-6-enoate
CID 15363749
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
2-methylpropyl pent-4-enyl carbonate
CID 91694409
3-pent-4-enoxybutyl 2-methylprop-2-enoate
CID 141278484
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate (CID 101037697) is methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate is C=CCCCO[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate?
The InChIKey is QSGAVSMBHXFSEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-4-5-6-12-8(10)7(9)11-2/h3,8,10H,1,4-6H2,2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate?
methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate has a molecular weight of 174.20 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate is sourced from PubChem (CID 101037697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).