ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate

C14H24O3 — CID 102473714

IUPACethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate
SMILESCCOC(=O)C[C@@H](O)C/C=C/C1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3/b9-6+/t13-/m0/s1
InChIKeyZAUXEGJAHVSCHZ-PPGNKHEKSA-N
MW240.34 g/mol
LogP2.83
Rot. Bonds6

About ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate

ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate (PubChem CID 102473714) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate
PubChem CID102473714
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate
SMILESCCOC(=O)C[C@@H](O)C/C=C/C1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3/b9-6+/t13-/m0/s1
InChIKeyZAUXEGJAHVSCHZ-PPGNKHEKSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate?
The IUPAC name of ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate (CID 102473714) is ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate.
What is the SMILES notation for ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate?
The canonical SMILES for ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate is CCOC(=O)C[C@@H](O)C/C=C/C1CCCCC1.
What is the InChIKey of ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate?
The InChIKey is ZAUXEGJAHVSCHZ-PPGNKHEKSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3/b9-6+/t13-/m0/s1.
What are the key properties of ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate?
ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate is sourced from PubChem (CID 102473714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).