5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid

C23H32O4 — CID 175639689

IUPAC5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC#Cc1ccc2c(c1C(=O)O)OCO2
InChIInChI=1S/C23H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20-22(27-18-26-20)21(19)23(24)25/h16-17H,2-13,18H2,1H3,(H,24,25)
InChIKeyQKNLHMNWTHLLSL-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.17
Rot. Bonds12

About 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid

5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid (PubChem CID 175639689) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
PubChem CID175639689
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC#Cc1ccc2c(c1C(=O)O)OCO2
InChIInChI=1S/C23H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20-22(27-18-26-20)21(19)23(24)25/h16-17H,2-13,18H2,1H3,(H,24,25)
InChIKeyQKNLHMNWTHLLSL-UHFFFAOYSA-N
XLogP6.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
CID 134884648
5-iodo-1,3-benzodioxole-4-carboxylic acid
CID 53382439
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
1,2-bis(oct-1-ynyl)benzene
CID 11087701
N-(1,3-benzodioxol-5-yl)oct-2-ynamide
CID 10825173
3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
CID 54430904
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
CID 139997204
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
CID 50923469
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid (CID 175639689) is 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid is CCCCCCCCCCCCCC#Cc1ccc2c(c1C(=O)O)OCO2.
What is the InChIKey of 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is QKNLHMNWTHLLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20-22(27-18-26-20)21(19)23(24)25/h16-17H,2-13,18H2,1H3,(H,24,25).
What are the key properties of 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid?
5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 175639689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).