ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate

C9H14O4 — CID 12070347

IUPACethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
SMILESCCOC(=O)C#C[C@H](C)OCCO
InChIInChI=1S/C9H14O4/c1-3-12-9(11)5-4-8(2)13-7-6-10/h8,10H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyXKGPLXIXBZUFAB-QMMMGPOBSA-N
MW186.21 g/mol
LogP-0.05
Rot. Bonds4

About ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate

ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate (PubChem CID 12070347) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
PubChem CID12070347
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
SMILESCCOC(=O)C#C[C@H](C)OCCO
InChIInChI=1S/C9H14O4/c1-3-12-9(11)5-4-8(2)13-7-6-10/h8,10H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyXKGPLXIXBZUFAB-QMMMGPOBSA-N
XLogP-0.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(methylcarbamoyloxy)pent-2-ynoate
CID 15057367
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
CID 140698039
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(3-aminobutan-2-yloxy)ethanol
CID 142952551
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
2-[(2S)-3-methylpentan-2-yl]oxyethanol
CID 91428626
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate?
The IUPAC name of ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate (CID 12070347) is ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate.
What is the SMILES notation for ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate?
The canonical SMILES for ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate is CCOC(=O)C#C[C@H](C)OCCO.
What is the InChIKey of ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate?
The InChIKey is XKGPLXIXBZUFAB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-9(11)5-4-8(2)13-7-6-10/h8,10H,3,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate?
ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate has a molecular weight of 186.21 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate is sourced from PubChem (CID 12070347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).