2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

C40H9BrO3 — CID 161457346

IUPAC2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CCOc1cc(C=O)c(Br)cc1O
InChIInChI=1S/C30H2.C10H7BrO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-14-10-4-7(6-12)8(11)5-9(10)13/h1-2H;1,4-6,13H,3H2
InChIKeyWBIHJTZGEVARKY-UHFFFAOYSA-N
MW617.41 g/mol
LogP2.28
Rot. Bonds3

About 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (PubChem CID 161457346) has the molecular formula C40H9BrO3 and a molecular weight of 617.41 g/mol. Its IUPAC name is 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

Molecular Properties

Compound Name2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
PubChem CID161457346
Molecular FormulaC40H9BrO3
Molecular Weight617.41 g/mol
Exact Mass615.97
IUPAC Name2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CCOc1cc(C=O)c(Br)cc1O
InChIInChI=1S/C30H2.C10H7BrO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-14-10-4-7(6-12)8(11)5-9(10)13/h1-2H;1,4-6,13H,3H2
InChIKeyWBIHJTZGEVARKY-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The IUPAC name of 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (CID 161457346) is 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.
What is the SMILES notation for 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The canonical SMILES for 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CCOc1cc(C=O)c(Br)cc1O.
What is the InChIKey of 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The InChIKey is WBIHJTZGEVARKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H2.C10H7BrO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-14-10-4-7(6-12)8(11)5-9(10)13/h1-2H;1,4-6,13H,3H2.
What are the key properties of 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne has a molecular weight of 617.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is sourced from PubChem (CID 161457346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).