3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid

C23H28O3 — CID 68628762

IUPAC3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)CC2)cc1
InChIInChI=1S/C23H28O3/c1-2-5-20(16-22(24)25)19-6-8-21(9-7-19)26-17-18-10-14-23(15-11-18)12-3-4-13-23/h6-10,20H,3-4,11-17H2,1H3,(H,24,25)
InChIKeyYVRXMLWVEIKYGI-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.32
Rot. Bonds6

About 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid

3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid (PubChem CID 68628762) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
PubChem CID68628762
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)CC2)cc1
InChIInChI=1S/C23H28O3/c1-2-5-20(16-22(24)25)19-6-8-21(9-7-19)26-17-18-10-14-23(15-11-18)12-3-4-13-23/h6-10,20H,3-4,11-17H2,1H3,(H,24,25)
InChIKeyYVRXMLWVEIKYGI-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid (CID 68628762) is 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2=CCC3(CCCC3)CC2)cc1.
What is the InChIKey of 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid?
The InChIKey is YVRXMLWVEIKYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-2-5-20(16-22(24)25)19-6-8-21(9-7-19)26-17-18-10-14-23(15-11-18)12-3-4-13-23/h6-10,20H,3-4,11-17H2,1H3,(H,24,25).
What are the key properties of 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid?
3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 68628762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).