methyl 4-hydroxypent-2-ynoate

C6H8O3 — CID 10396859

IUPACmethyl 4-hydroxypent-2-ynoate
SMILESCOC(=O)C#CC(C)O
InChIInChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h5,7H,1-2H3
InChIKeyPNTKYLCBVBGCHR-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.46
Rot. Bonds

About methyl 4-hydroxypent-2-ynoate

methyl 4-hydroxypent-2-ynoate (PubChem CID 10396859) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 4-hydroxypent-2-ynoate.

Molecular Properties

Compound Namemethyl 4-hydroxypent-2-ynoate
PubChem CID10396859
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namemethyl 4-hydroxypent-2-ynoate
SMILESCOC(=O)C#CC(C)O
InChIInChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h5,7H,1-2H3
InChIKeyPNTKYLCBVBGCHR-UHFFFAOYSA-N
XLogP-0.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
5-hydroxyhex-3-yn-2-one
CID 160903445
methyl 4-methylhept-6-en-2-ynoate
CID 175580126
methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774
methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate
CID 135083739
methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 25259228
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
methyl 3-cyanoprop-2-ynoate
CID 18936148
methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 11264309
methyl 4-(trifluoromethyl)pent-4-en-2-ynoate
CID 166449226
methyl 3-(2-methylcyclopropyl)prop-2-ynoate
CID 64534567

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxypent-2-ynoate?
The IUPAC name of methyl 4-hydroxypent-2-ynoate (CID 10396859) is methyl 4-hydroxypent-2-ynoate.
What is the SMILES notation for methyl 4-hydroxypent-2-ynoate?
The canonical SMILES for methyl 4-hydroxypent-2-ynoate is COC(=O)C#CC(C)O.
What is the InChIKey of methyl 4-hydroxypent-2-ynoate?
The InChIKey is PNTKYLCBVBGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h5,7H,1-2H3.
What are the key properties of methyl 4-hydroxypent-2-ynoate?
methyl 4-hydroxypent-2-ynoate has a molecular weight of 128.13 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxypent-2-ynoate is sourced from PubChem (CID 10396859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).