4-methoxy-3-pent-1-ynoxybenzaldehyde

C13H14O3 — CID 86641901

IUPAC4-methoxy-3-pent-1-ynoxybenzaldehyde
SMILESCCCC#COc1cc(C=O)ccc1OC
InChIInChI=1S/C13H14O3/c1-3-4-5-8-16-13-9-11(10-14)6-7-12(13)15-2/h6-7,9-10H,3-4H2,1-2H3
InChIKeySXMFDIAJPIUFSR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.65
Rot. Bonds4

About 4-methoxy-3-pent-1-ynoxybenzaldehyde

4-methoxy-3-pent-1-ynoxybenzaldehyde (PubChem CID 86641901) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-methoxy-3-pent-1-ynoxybenzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-pent-1-ynoxybenzaldehyde
PubChem CID86641901
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-methoxy-3-pent-1-ynoxybenzaldehyde
SMILESCCCC#COc1cc(C=O)ccc1OC
InChIInChI=1S/C13H14O3/c1-3-4-5-8-16-13-9-11(10-14)6-7-12(13)15-2/h6-7,9-10H,3-4H2,1-2H3
InChIKeySXMFDIAJPIUFSR-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 4-methoxy-3-pent-1-ynoxybenzaldehyde?
The IUPAC name of 4-methoxy-3-pent-1-ynoxybenzaldehyde (CID 86641901) is 4-methoxy-3-pent-1-ynoxybenzaldehyde.
What is the SMILES notation for 4-methoxy-3-pent-1-ynoxybenzaldehyde?
The canonical SMILES for 4-methoxy-3-pent-1-ynoxybenzaldehyde is CCCC#COc1cc(C=O)ccc1OC.
What is the InChIKey of 4-methoxy-3-pent-1-ynoxybenzaldehyde?
The InChIKey is SXMFDIAJPIUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-5-8-16-13-9-11(10-14)6-7-12(13)15-2/h6-7,9-10H,3-4H2,1-2H3.
What are the key properties of 4-methoxy-3-pent-1-ynoxybenzaldehyde?
4-methoxy-3-pent-1-ynoxybenzaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-pent-1-ynoxybenzaldehyde is sourced from PubChem (CID 86641901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).