ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate

C9H16O3 — CID 134880453

IUPACethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h6,8,10H,4-5H2,1-3H3/b7-6+/t8-/m0/s1
InChIKeyJUAKZZFMOJTQAH-CZEYKFRCSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds4

About ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate

ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate (PubChem CID 134880453) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate
PubChem CID134880453
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h6,8,10H,4-5H2,1-3H3/b7-6+/t8-/m0/s1
InChIKeyJUAKZZFMOJTQAH-CZEYKFRCSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
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 (E,4S)-4-hydroxy-3-methylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate (CID 134880453) is ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate is CCOC(=O)/C=C(\C)[C@@H](O)CC.
What is the InChIKey of ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate?
The InChIKey is JUAKZZFMOJTQAH-CZEYKFRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)7(3)6-9(11)12-5-2/h6,8,10H,4-5H2,1-3H3/b7-6+/t8-/m0/s1.
What are the key properties of ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate?
ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate is sourced from PubChem (CID 134880453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).