[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate

C12H20O3 — CID 134832641

IUPAC[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@H](C[C@@H](C)CCO)OC(=O)C=C
InChIInChI=1S/C12H20O3/c1-4-6-11(15-12(14)5-2)9-10(3)7-8-13/h4-5,10-11,13H,1-2,6-9H2,3H3/t10-,11+/m0/s1
InChIKeyJJJLRSLXSMOGIR-WDEREUQCSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds8

About [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate

[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate (PubChem CID 134832641) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate
PubChem CID134832641
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@H](C[C@@H](C)CCO)OC(=O)C=C
InChIInChI=1S/C12H20O3/c1-4-6-11(15-12(14)5-2)9-10(3)7-8-13/h4-5,10-11,13H,1-2,6-9H2,3H3/t10-,11+/m0/s1
InChIKeyJJJLRSLXSMOGIR-WDEREUQCSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate (CID 134832641) is [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate is C=CC[C@H](C[C@@H](C)CCO)OC(=O)C=C.
What is the InChIKey of [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate?
The InChIKey is JJJLRSLXSMOGIR-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-11(15-12(14)5-2)9-10(3)7-8-13/h4-5,10-11,13H,1-2,6-9H2,3H3/t10-,11+/m0/s1.
What are the key properties of [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate?
[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 134832641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).