7-methoxyundec-10-en-5-ynoic acid

C12H18O3 — CID 11528588

IUPAC7-methoxyundec-10-en-5-ynoic acid
SMILESC=CCCC(C#CCCCC(=O)O)OC
InChIInChI=1S/C12H18O3/c1-3-4-8-11(15-2)9-6-5-7-10-12(13)14/h3,11H,1,4-5,7-8,10H2,2H3,(H,13,14)
InChIKeyDKMANBITQIMPDP-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds7

About 7-methoxyundec-10-en-5-ynoic acid

7-methoxyundec-10-en-5-ynoic acid (PubChem CID 11528588) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7-methoxyundec-10-en-5-ynoic acid.

Molecular Properties

Compound Name7-methoxyundec-10-en-5-ynoic acid
PubChem CID11528588
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7-methoxyundec-10-en-5-ynoic acid
SMILESC=CCCC(C#CCCCC(=O)O)OC
InChIInChI=1S/C12H18O3/c1-3-4-8-11(15-2)9-6-5-7-10-12(13)14/h3,11H,1,4-5,7-8,10H2,2H3,(H,13,14)
InChIKeyDKMANBITQIMPDP-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxyundec-10-en-5-ynoic acid?
The IUPAC name of 7-methoxyundec-10-en-5-ynoic acid (CID 11528588) is 7-methoxyundec-10-en-5-ynoic acid.
What is the SMILES notation for 7-methoxyundec-10-en-5-ynoic acid?
The canonical SMILES for 7-methoxyundec-10-en-5-ynoic acid is C=CCCC(C#CCCCC(=O)O)OC.
What is the InChIKey of 7-methoxyundec-10-en-5-ynoic acid?
The InChIKey is DKMANBITQIMPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-8-11(15-2)9-6-5-7-10-12(13)14/h3,11H,1,4-5,7-8,10H2,2H3,(H,13,14).
What are the key properties of 7-methoxyundec-10-en-5-ynoic acid?
7-methoxyundec-10-en-5-ynoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyundec-10-en-5-ynoic acid is sourced from PubChem (CID 11528588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).