ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate

C11H20O3 — CID 101424863

IUPACethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C\C[C@@](C)(O)C(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(12)7-6-8-11(4,13)9(2)3/h6-7,9,13H,5,8H2,1-4H3/b7-6-/t11-/m1/s1
InChIKeyBWUZNJKMZBKVOQ-JMEBYUIHSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds5

About ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate

ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate (PubChem CID 101424863) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate
PubChem CID101424863
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C\C[C@@](C)(O)C(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(12)7-6-8-11(4,13)9(2)3/h6-7,9,13H,5,8H2,1-4H3/b7-6-/t11-/m1/s1
InChIKeyBWUZNJKMZBKVOQ-JMEBYUIHSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate?
The IUPAC name of ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate (CID 101424863) is ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate is CCOC(=O)/C=C\C[C@@](C)(O)C(C)C.
What is the InChIKey of ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate?
The InChIKey is BWUZNJKMZBKVOQ-JMEBYUIHSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-14-10(12)7-6-8-11(4,13)9(2)3/h6-7,9,13H,5,8H2,1-4H3/b7-6-/t11-/m1/s1.
What are the key properties of ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate?
ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,5R)-5-hydroxy-5,6-dimethylhept-2-enoate is sourced from PubChem (CID 101424863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).