methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate

C8H10O3 — CID 102087739

IUPACmethyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
SMILESC/C=C/[C@@H](O)C#CC(=O)OC
InChIInChI=1S/C8H10O3/c1-3-4-7(9)5-6-8(10)11-2/h3-4,7,9H,1-2H3/b4-3+/t7-/m1/s1
InChIKeyUGBLIQQMBCQFIA-KGGZQZJCSA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds1

About methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate

methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate (PubChem CID 102087739) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
PubChem CID102087739
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
SMILESC/C=C/[C@@H](O)C#CC(=O)OC
InChIInChI=1S/C8H10O3/c1-3-4-7(9)5-6-8(10)11-2/h3-4,7,9H,1-2H3/b4-3+/t7-/m1/s1
InChIKeyUGBLIQQMBCQFIA-KGGZQZJCSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
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

methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
methyl 4-methoxyhex-4-en-2-ynoate
CID 76579433
methyl 4-methylhept-6-en-2-ynoate
CID 175580126
methyl 2-formylpent-3-enoate
CID 174719827
methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774
methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 25259228
methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate
CID 139263788
methyl (E)-2-fluoropent-3-enoate
CID 134934364
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate?
The IUPAC name of methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate (CID 102087739) is methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate.
What is the SMILES notation for methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate?
The canonical SMILES for methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate is C/C=C/[C@@H](O)C#CC(=O)OC.
What is the InChIKey of methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate?
The InChIKey is UGBLIQQMBCQFIA-KGGZQZJCSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-7(9)5-6-8(10)11-2/h3-4,7,9H,1-2H3/b4-3+/t7-/m1/s1.
What are the key properties of methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate?
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate has a molecular weight of 154.16 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate is sourced from PubChem (CID 102087739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).