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

C9H16O3 — CID 12872059

IUPACmethyl (E)-4-hydroxyoct-2-enoate
SMILESCCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyLAPSNADHLPLCDF-VOTSOKGWSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

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

methyl (E)-4-hydroxyoct-2-enoate (PubChem CID 12872059) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-4-hydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-hydroxyoct-2-enoate
PubChem CID12872059
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-4-hydroxyoct-2-enoate
SMILESCCCCC(O)/C=C/C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyLAPSNADHLPLCDF-VOTSOKGWSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
(3E,6R,9E,11R,14R)-11-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
CID 10039398
Modiolide A
CID 643697
(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
Macrolactin A
CID 10949443
Modiolide B
CID 11745259
Chloriolide
CID 11608282
11-Hydroxy-4-methyl-2,4,6-dodecatrienoic acid
CID 10443614

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-hydroxyoct-2-enoate?
The IUPAC name of methyl (E)-4-hydroxyoct-2-enoate (CID 12872059) is methyl (E)-4-hydroxyoct-2-enoate.
What is the SMILES notation for methyl (E)-4-hydroxyoct-2-enoate?
The canonical SMILES for methyl (E)-4-hydroxyoct-2-enoate is CCCCC(O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-hydroxyoct-2-enoate?
The InChIKey is LAPSNADHLPLCDF-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h6-8,10H,3-5H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-4-hydroxyoct-2-enoate?
methyl (E)-4-hydroxyoct-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-hydroxyoct-2-enoate is sourced from PubChem (CID 12872059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).