methyl (E)-7-hydroxynon-2-en-8-ynoate

C10H14O3 — CID 102270556

IUPACmethyl (E)-7-hydroxynon-2-en-8-ynoate
SMILESC#CC(O)CCC/C=C/C(=O)OC
InChIInChI=1S/C10H14O3/c1-3-9(11)7-5-4-6-8-10(12)13-2/h1,6,8-9,11H,4-5,7H2,2H3/b8-6+
InChIKeyVTYOIIAMLVOSPU-SOFGYWHQSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds5

About methyl (E)-7-hydroxynon-2-en-8-ynoate

methyl (E)-7-hydroxynon-2-en-8-ynoate (PubChem CID 102270556) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (E)-7-hydroxynon-2-en-8-ynoate.

Molecular Properties

Compound Namemethyl (E)-7-hydroxynon-2-en-8-ynoate
PubChem CID102270556
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (E)-7-hydroxynon-2-en-8-ynoate
SMILESC#CC(O)CCC/C=C/C(=O)OC
InChIInChI=1S/C10H14O3/c1-3-9(11)7-5-4-6-8-10(12)13-2/h1,6,8-9,11H,4-5,7H2,2H3/b8-6+
InChIKeyVTYOIIAMLVOSPU-SOFGYWHQSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (E)-7,8-dihydroxyoct-2-enoate
CID 15347118
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl (E)-hept-2-enoate
CID 5368087
methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
CID 23272486
methyl (E)-9,10-dihydroxydec-2-enoate
CID 59411834
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (2E,4E,9R)-9-hydroxydeca-2,4-dienoate
CID 10893104
methyl (E)-7,7-bis(tributylstannyl)hept-2-enoate
CID 10747444
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (Z)-14-cyclopropyl-14-hydroxytetradec-2-enoate
CID 11277889

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-hydroxynon-2-en-8-ynoate?
The IUPAC name of methyl (E)-7-hydroxynon-2-en-8-ynoate (CID 102270556) is methyl (E)-7-hydroxynon-2-en-8-ynoate.
What is the SMILES notation for methyl (E)-7-hydroxynon-2-en-8-ynoate?
The canonical SMILES for methyl (E)-7-hydroxynon-2-en-8-ynoate is C#CC(O)CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-7-hydroxynon-2-en-8-ynoate?
The InChIKey is VTYOIIAMLVOSPU-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-9(11)7-5-4-6-8-10(12)13-2/h1,6,8-9,11H,4-5,7H2,2H3/b8-6+.
What are the key properties of methyl (E)-7-hydroxynon-2-en-8-ynoate?
methyl (E)-7-hydroxynon-2-en-8-ynoate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-hydroxynon-2-en-8-ynoate is sourced from PubChem (CID 102270556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).