3-(2-methylpropyl)-2-pentoxybenzaldehyde

C16H24O2 — CID 174897838

IUPAC3-(2-methylpropyl)-2-pentoxybenzaldehyde
SMILESCCCCCOc1c(C=O)cccc1CC(C)C
InChIInChI=1S/C16H24O2/c1-4-5-6-10-18-16-14(11-13(2)3)8-7-9-15(16)12-17/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyPYCIXRNJGWNUMD-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.27
Rot. Bonds8

About 3-(2-methylpropyl)-2-pentoxybenzaldehyde

3-(2-methylpropyl)-2-pentoxybenzaldehyde (PubChem CID 174897838) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-pentoxybenzaldehyde.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-pentoxybenzaldehyde
PubChem CID174897838
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-(2-methylpropyl)-2-pentoxybenzaldehyde
SMILESCCCCCOc1c(C=O)cccc1CC(C)C
InChIInChI=1S/C16H24O2/c1-4-5-6-10-18-16-14(11-13(2)3)8-7-9-15(16)12-17/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyPYCIXRNJGWNUMD-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.27
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'}

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Related Compounds

2-methoxy-3-pentoxybenzaldehyde
CID 82161467
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
3-bromo-2-butoxybenzaldehyde
CID 61390829
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
2-pentoxypyridine-3-carbaldehyde
CID 11622489

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-pentoxybenzaldehyde?
The IUPAC name of 3-(2-methylpropyl)-2-pentoxybenzaldehyde (CID 174897838) is 3-(2-methylpropyl)-2-pentoxybenzaldehyde.
What is the SMILES notation for 3-(2-methylpropyl)-2-pentoxybenzaldehyde?
The canonical SMILES for 3-(2-methylpropyl)-2-pentoxybenzaldehyde is CCCCCOc1c(C=O)cccc1CC(C)C.
What is the InChIKey of 3-(2-methylpropyl)-2-pentoxybenzaldehyde?
The InChIKey is PYCIXRNJGWNUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-6-10-18-16-14(11-13(2)3)8-7-9-15(16)12-17/h7-9,12-13H,4-6,10-11H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-2-pentoxybenzaldehyde?
3-(2-methylpropyl)-2-pentoxybenzaldehyde has a molecular weight of 248.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-pentoxybenzaldehyde is sourced from PubChem (CID 174897838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).