ethyl (4R)-4-hydroxyoct-7-en-2-ynoate

C10H14O3 — CID 11788647

IUPACethyl (4R)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](O)C#CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-9(11)7-8-10(12)13-4-2/h3,9,11H,1,4-6H2,2H3/t9-/m1/s1
InChIKeyZSJQHNIMPZCTGD-SECBINFHSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds4

About ethyl (4R)-4-hydroxyoct-7-en-2-ynoate

ethyl (4R)-4-hydroxyoct-7-en-2-ynoate (PubChem CID 11788647) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (4R)-4-hydroxyoct-7-en-2-ynoate.

Molecular Properties

Compound Nameethyl (4R)-4-hydroxyoct-7-en-2-ynoate
PubChem CID11788647
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (4R)-4-hydroxyoct-7-en-2-ynoate
SMILESC=CCC[C@@H](O)C#CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-9(11)7-8-10(12)13-4-2/h3,9,11H,1,4-6H2,2H3/t9-/m1/s1
InChIKeyZSJQHNIMPZCTGD-SECBINFHSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Hept-6-en-1-yn-3-yl acetate
CID 11446449
7-Methoxyundec-10-en-5-ynoic acid
CID 11528588
ethyl (4S)-4-hydroxyoct-7-en-2-ynoate
CID 44140034
methyl (4S)-4-hydroxynon-8-en-2-ynoate
CID 44551288
ethyl (4S)-4-hydroxynon-8-en-2-ynoate
CID 44551289
[(2S)-2-hydroxyhex-5-enyl] acetate
CID 101170550
methyl (4S)-4-hydroxyoct-7-en-2-ynoate
CID 101477377
4-Hydroxy-5,5-dimethyloct-7-en-2-ynoic acid
CID 129927402
Ethyl 4-hydroxyhex-5-en-2-ynoate
CID 130130668
(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid
CID 131856842
ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate
CID 134989271
[(3S)-hept-6-en-1-yn-3-yl] acetate
CID 135042453

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-hydroxyoct-7-en-2-ynoate?
The IUPAC name of ethyl (4R)-4-hydroxyoct-7-en-2-ynoate (CID 11788647) is ethyl (4R)-4-hydroxyoct-7-en-2-ynoate.
What is the SMILES notation for ethyl (4R)-4-hydroxyoct-7-en-2-ynoate?
The canonical SMILES for ethyl (4R)-4-hydroxyoct-7-en-2-ynoate is C=CCC[C@@H](O)C#CC(=O)OCC.
What is the InChIKey of ethyl (4R)-4-hydroxyoct-7-en-2-ynoate?
The InChIKey is ZSJQHNIMPZCTGD-SECBINFHSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-5-6-9(11)7-8-10(12)13-4-2/h3,9,11H,1,4-6H2,2H3/t9-/m1/s1.
What are the key properties of ethyl (4R)-4-hydroxyoct-7-en-2-ynoate?
ethyl (4R)-4-hydroxyoct-7-en-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-hydroxyoct-7-en-2-ynoate is sourced from PubChem (CID 11788647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).