methyl (E)-4-hydroxynon-2-enoate

C10H18O3 — CID 12069271

IUPACmethyl (E)-4-hydroxynon-2-enoate
SMILESCCCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+
InChIKeyKHWJRDOTQVENHO-BQYQJAHWSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About methyl (E)-4-hydroxynon-2-enoate

methyl (E)-4-hydroxynon-2-enoate (PubChem CID 12069271) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (E)-4-hydroxynon-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-hydroxynon-2-enoate
PubChem CID12069271
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (E)-4-hydroxynon-2-enoate
SMILESCCCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+
InChIKeyKHWJRDOTQVENHO-BQYQJAHWSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxynonenal
CID 5283344
2-Nonenoic acid gamma-lactone
CID 89559
4-Hydroxynon-2-Enal
CID 1693
10-Hydroxy-2-decenoic acid
CID 5312738
(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
10-hydroxy-2Z-decenoic acid
CID 5312740
(2E)-4-hydroxynon-2-enoic acid
CID 10442150
Ncgc00385962-01_C16H24O3_
CID 75528938
Pectinolide C
CID 10038670
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 132525151
(2E,4E,6R)-6-hydroxydeca-2,4-dienoic acid
CID 122180164
Modiolide B
CID 11745259

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-hydroxynon-2-enoate?
The IUPAC name of methyl (E)-4-hydroxynon-2-enoate (CID 12069271) is methyl (E)-4-hydroxynon-2-enoate.
What is the SMILES notation for methyl (E)-4-hydroxynon-2-enoate?
The canonical SMILES for methyl (E)-4-hydroxynon-2-enoate is CCCCCC(O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-hydroxynon-2-enoate?
The InChIKey is KHWJRDOTQVENHO-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-4-hydroxynon-2-enoate?
methyl (E)-4-hydroxynon-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-hydroxynon-2-enoate is sourced from PubChem (CID 12069271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).