3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde

C14H18N4O3 — CID 102604048

IUPAC3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
SMILESCCCCn1nnnc1COc1cc(C=O)ccc1OC
InChIInChI=1S/C14H18N4O3/c1-3-4-7-18-14(15-16-17-18)10-21-13-8-11(9-19)5-6-12(13)20-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyGMHVVGGGHLPOCP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.87
Rot. Bonds8

About 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde

3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde (PubChem CID 102604048) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
PubChem CID102604048
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
SMILESCCCCn1nnnc1COc1cc(C=O)ccc1OC
InChIInChI=1S/C14H18N4O3/c1-3-4-7-18-14(15-16-17-18)10-21-13-8-11(9-19)5-6-12(13)20-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyGMHVVGGGHLPOCP-UHFFFAOYSA-N
XLogP1.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde (CID 102604048) is 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde is CCCCn1nnnc1COc1cc(C=O)ccc1OC.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde?
The InChIKey is GMHVVGGGHLPOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-7-18-14(15-16-17-18)10-21-13-8-11(9-19)5-6-12(13)20-2/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde?
3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde has a molecular weight of 290.32 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 102604048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).