methyl (2R)-2-ethenyl-6-hydroxyhexanoate

C9H16O3 — CID 134850557

IUPACmethyl (2R)-2-ethenyl-6-hydroxyhexanoate
SMILESC=C[C@@H](CCCCO)C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-8(9(11)12-2)6-4-5-7-10/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyAAIGQMFONQGRBG-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds6

About methyl (2R)-2-ethenyl-6-hydroxyhexanoate

methyl (2R)-2-ethenyl-6-hydroxyhexanoate (PubChem CID 134850557) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (2R)-2-ethenyl-6-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-ethenyl-6-hydroxyhexanoate
PubChem CID134850557
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (2R)-2-ethenyl-6-hydroxyhexanoate
SMILESC=C[C@@H](CCCCO)C(=O)OC
InChIInChI=1S/C9H16O3/c1-3-8(9(11)12-2)6-4-5-7-10/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyAAIGQMFONQGRBG-QMMMGPOBSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-ethenyl-6-hydroxyhexanoate?
The IUPAC name of methyl (2R)-2-ethenyl-6-hydroxyhexanoate (CID 134850557) is methyl (2R)-2-ethenyl-6-hydroxyhexanoate.
What is the SMILES notation for methyl (2R)-2-ethenyl-6-hydroxyhexanoate?
The canonical SMILES for methyl (2R)-2-ethenyl-6-hydroxyhexanoate is C=C[C@@H](CCCCO)C(=O)OC.
What is the InChIKey of methyl (2R)-2-ethenyl-6-hydroxyhexanoate?
The InChIKey is AAIGQMFONQGRBG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(9(11)12-2)6-4-5-7-10/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1.
What are the key properties of methyl (2R)-2-ethenyl-6-hydroxyhexanoate?
methyl (2R)-2-ethenyl-6-hydroxyhexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-ethenyl-6-hydroxyhexanoate is sourced from PubChem (CID 134850557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).