ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate

C11H20O4 — CID 135015884

IUPACethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)C=C(C)C
InChIInChI=1S/C11H20O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9-10,12-13H,4,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyQOCDEJZSLOMLPJ-NXEZZACHSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds6

About ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate

ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate (PubChem CID 135015884) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate.

Molecular Properties

Compound Nameethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate
PubChem CID135015884
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)C=C(C)C
InChIInChI=1S/C11H20O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9-10,12-13H,4,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyQOCDEJZSLOMLPJ-NXEZZACHSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate?
The IUPAC name of ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate (CID 135015884) is ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate.
What is the SMILES notation for ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate?
The canonical SMILES for ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate is CCOC(=O)C[C@H](O)C[C@H](O)C=C(C)C.
What is the InChIKey of ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate?
The InChIKey is QOCDEJZSLOMLPJ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9-10,12-13H,4,6-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate?
ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-3,5-dihydroxy-7-methyloct-6-enoate is sourced from PubChem (CID 135015884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).