methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate

C10H16O3 — CID 134841371

IUPACmethyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate
SMILESC=CC/C=C/[C@@H](O)[C@H](C)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h4,6-9,11H,1,5H2,2-3H3/b7-6+/t8-,9+/m0/s1
InChIKeyXTHOEEHISDPFBB-PUCWJLDJSA-N
MW184.23 g/mol
LogP1.29
Rot. Bonds5

About methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate

methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate (PubChem CID 134841371) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate.

Molecular Properties

Compound Namemethyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate
PubChem CID134841371
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate
SMILESC=CC/C=C/[C@@H](O)[C@H](C)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h4,6-9,11H,1,5H2,2-3H3/b7-6+/t8-,9+/m0/s1
InChIKeyXTHOEEHISDPFBB-PUCWJLDJSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate?
The IUPAC name of methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate (CID 134841371) is methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate.
What is the SMILES notation for methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate?
The canonical SMILES for methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate is C=CC/C=C/[C@@H](O)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate?
The InChIKey is XTHOEEHISDPFBB-PUCWJLDJSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h4,6-9,11H,1,5H2,2-3H3/b7-6+/t8-,9+/m0/s1.
What are the key properties of methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate?
methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate has a molecular weight of 184.23 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4E)-3-hydroxy-2-methylocta-4,7-dienoate is sourced from PubChem (CID 134841371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).