methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate

C8H14O5 — CID 24972145

IUPACmethyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate
SMILESCOC(=O)/C=C/C(CO)(OC)OC
InChIInChI=1S/C8H14O5/c1-11-7(10)4-5-8(6-9,12-2)13-3/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyNWJUKYRETLMOLL-SNAWJCMRSA-N
MW190.19 g/mol
LogP-0.30
Rot. Bonds5

About methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate

methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate (PubChem CID 24972145) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate
PubChem CID24972145
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate
SMILESCOC(=O)/C=C/C(CO)(OC)OC
InChIInChI=1S/C8H14O5/c1-11-7(10)4-5-8(6-9,12-2)13-3/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyNWJUKYRETLMOLL-SNAWJCMRSA-N
XLogP-0.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2(5H)-Furanone, 5-(hydroxymethyl)-5-methyl-, (5R)-
CID 11228805
(3Z,5S,6R,9Z,11S,12R)-5,11-dihydroxy-6,12-dimethyl-1,7-dioxacyclododeca-3,9-diene-2,8-dione
CID 21602025
Diplobifuranylone D
CID 139584808
Ethyl (4R*,5R*)-(E)-4,5-dihydroxy-2-hexenoate
CID 11137613
methyl (E)-4,4,5,5-tetramethoxypent-2-enoate
CID 134937644
methyl (E,4S)-4,5-dihydroxypent-2-enoate
CID 10920646
5-Hydroxy-5-(hydroxymethyl)furan-2(5H)-one
CID 13308656
5-Methoxy-5-hydroxymethyl-2-furanone
CID 13308657
5-(Hydroxymethyl)-5-methylfuran-2-one
CID 21577269
ethyl (Z)-2-fluoro-5-hydroxy-4-methoxypent-2-enoate
CID 89641719
methyl (E)-4,5-dihydroxyhex-2-enoate
CID 13701589
ethyl (E,4S,5S)-4,5-dihydroxyhex-2-enoate
CID 11217530

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate (CID 24972145) is methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate is COC(=O)/C=C/C(CO)(OC)OC.
What is the InChIKey of methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate?
The InChIKey is NWJUKYRETLMOLL-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O5/c1-11-7(10)4-5-8(6-9,12-2)13-3/h4-5,9H,6H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate?
methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate has a molecular weight of 190.19 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-4,4-dimethoxypent-2-enoate is sourced from PubChem (CID 24972145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).