2-methoxy-3-pentoxybenzaldehyde

C13H18O3 — CID 82161467

IUPAC2-methoxy-3-pentoxybenzaldehyde
SMILESCCCCCOc1cccc(C=O)c1OC
InChIInChI=1S/C13H18O3/c1-3-4-5-9-16-12-8-6-7-11(10-14)13(12)15-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyUZIWXRNDKVBFJE-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.08
Rot. Bonds7

About 2-methoxy-3-pentoxybenzaldehyde

2-methoxy-3-pentoxybenzaldehyde (PubChem CID 82161467) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methoxy-3-pentoxybenzaldehyde.

Molecular Properties

Compound Name2-methoxy-3-pentoxybenzaldehyde
PubChem CID82161467
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methoxy-3-pentoxybenzaldehyde
SMILESCCCCCOc1cccc(C=O)c1OC
InChIInChI=1S/C13H18O3/c1-3-4-5-9-16-12-8-6-7-11(10-14)13(12)15-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyUZIWXRNDKVBFJE-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-3-propoxybenzaldehyde
CID 86623125
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
3-(2-methylpropyl)-2-pentoxybenzaldehyde
CID 174897838
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
2-butyl-3-methoxybenzaldehyde
CID 86170278
3-bromo-2-butoxybenzaldehyde
CID 61390829
1,2-diethoxy-3-pentoxybenzene
CID 174527240

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-pentoxybenzaldehyde?
The IUPAC name of 2-methoxy-3-pentoxybenzaldehyde (CID 82161467) is 2-methoxy-3-pentoxybenzaldehyde.
What is the SMILES notation for 2-methoxy-3-pentoxybenzaldehyde?
The canonical SMILES for 2-methoxy-3-pentoxybenzaldehyde is CCCCCOc1cccc(C=O)c1OC.
What is the InChIKey of 2-methoxy-3-pentoxybenzaldehyde?
The InChIKey is UZIWXRNDKVBFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-9-16-12-8-6-7-11(10-14)13(12)15-2/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 2-methoxy-3-pentoxybenzaldehyde?
2-methoxy-3-pentoxybenzaldehyde has a molecular weight of 222.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-pentoxybenzaldehyde is sourced from PubChem (CID 82161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).