4-hex-5-ynoxybenzaldehyde

C13H14O2 — CID 57323405

IUPAC4-hex-5-ynoxybenzaldehyde
SMILESC#CCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C13H14O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h1,6-9,11H,3-5,10H2
InChIKeyAALDCRHDWQVCIG-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.68
Rot. Bonds6

About 4-hex-5-ynoxybenzaldehyde

4-hex-5-ynoxybenzaldehyde (PubChem CID 57323405) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-hex-5-ynoxybenzaldehyde.

Molecular Properties

Compound Name4-hex-5-ynoxybenzaldehyde
PubChem CID57323405
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-hex-5-ynoxybenzaldehyde
SMILESC#CCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C13H14O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h1,6-9,11H,3-5,10H2
InChIKeyAALDCRHDWQVCIG-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846
6-(4-formylphenoxy)hexyl formate
CID 144750186
4-oct-7-ynoxyphenol
CID 166068897
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
4-(10-bromodecoxy)benzaldehyde
CID 71345265
4-icosoxybenzaldehyde
CID 23127488
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-ynoxybenzaldehyde?
The IUPAC name of 4-hex-5-ynoxybenzaldehyde (CID 57323405) is 4-hex-5-ynoxybenzaldehyde.
What is the SMILES notation for 4-hex-5-ynoxybenzaldehyde?
The canonical SMILES for 4-hex-5-ynoxybenzaldehyde is C#CCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 4-hex-5-ynoxybenzaldehyde?
The InChIKey is AALDCRHDWQVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h1,6-9,11H,3-5,10H2.
What are the key properties of 4-hex-5-ynoxybenzaldehyde?
4-hex-5-ynoxybenzaldehyde has a molecular weight of 202.25 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-ynoxybenzaldehyde is sourced from PubChem (CID 57323405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).