methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate

C9H16O3 — CID 10583324

IUPACmethyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)[C@H](O)[C@H](C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-5-6(2)8(10)7(3)9(11)12-4/h5,7-8,10H,1-4H3/b6-5+/t7-,8-/m0/s1
InChIKeyMMFMXACQCIQBIK-JBGJSGBSSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds3

About methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate

methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate (PubChem CID 10583324) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate
PubChem CID10583324
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)[C@H](O)[C@H](C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-5-6(2)8(10)7(3)9(11)12-4/h5,7-8,10H,1-4H3/b6-5+/t7-,8-/m0/s1
InChIKeyMMFMXACQCIQBIK-JBGJSGBSSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate (CID 10583324) is methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate is C/C=C(\C)[C@H](O)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate?
The InChIKey is MMFMXACQCIQBIK-JBGJSGBSSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6(2)8(10)7(3)9(11)12-4/h5,7-8,10H,1-4H3/b6-5+/t7-,8-/m0/s1.
What are the key properties of methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate?
methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate is sourced from PubChem (CID 10583324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).