[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate

C10H14O3 — CID 177396100

IUPAC[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@H](C)C=C[C@H](C)O
InChIInChI=1S/C10H14O3/c1-4-5-10(12)13-9(3)7-6-8(2)11/h6-9,11H,1-3H3/t8-,9+/m0/s1
InChIKeyWCYDKJXIAMJMAR-DTWKUNHWSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds3

About [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate

[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate (PubChem CID 177396100) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate.

Molecular Properties

Compound Name[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate
PubChem CID177396100
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@H](C)C=C[C@H](C)O
InChIInChI=1S/C10H14O3/c1-4-5-10(12)13-9(3)7-6-8(2)11/h6-9,11H,1-3H3/t8-,9+/m0/s1
InChIKeyWCYDKJXIAMJMAR-DTWKUNHWSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,2S)-oct-3-en-2-yl] but-2-ynoate
CID 102214690
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(Z)-pent-3-en-2-yl] hex-2-ynoate
CID 11435299
[(Z,2R)-pent-3-en-2-yl] hex-2-ynoate
CID 11148078
4,4-dimethylpent-1-en-3-yl but-2-ynoate
CID 100968905
propyl but-2-ynoate
CID 22481182
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
3-[C-(3-hydroxybutan-2-yloxy)carbonimidoyl]oxybutan-2-ol
CID 90287697
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
prop-1-ynyl 2-hydroxypropanoate
CID 140532516
(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
CID 126596503

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate?
The IUPAC name of [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate (CID 177396100) is [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate.
What is the SMILES notation for [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate?
The canonical SMILES for [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate is CC#CC(=O)O[C@H](C)C=C[C@H](C)O.
What is the InChIKey of [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate?
The InChIKey is WCYDKJXIAMJMAR-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-10(12)13-9(3)7-6-8(2)11/h6-9,11H,1-3H3/t8-,9+/m0/s1.
What are the key properties of [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate?
[(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-hydroxyhex-3-en-2-yl] but-2-ynoate is sourced from PubChem (CID 177396100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).