acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene

C20H26O2 — CID 142415124

IUPACacetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
SMILESCC=O.CCCCCc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O.C2H4O/c1-3-4-5-6-16-9-13-18(14-10-16)19-17-11-7-15(2)8-12-17;1-2-3/h7-14H,3-6H2,1-2H3;2H,1H3
InChIKeyNXFQHWVORGWISO-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.73
Rot. Bonds6

About acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene

acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene (PubChem CID 142415124) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene.

Molecular Properties

Compound Nameacetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
PubChem CID142415124
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Nameacetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
SMILESCC=O.CCCCCc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O.C2H4O/c1-3-4-5-6-16-9-13-18(14-10-16)19-17-11-7-15(2)8-12-17;1-2-3/h7-14H,3-6H2,1-2H3;2H,1H3
InChIKeyNXFQHWVORGWISO-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.73
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

1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
1-methyl-4-octylbenzene
CID 11052746
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
4-(4-butylphenoxy)benzaldehyde
CID 10824839
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
1-butyl-4-methylbenzene;formic acid
CID 177221373

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene?
The IUPAC name of acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene (CID 142415124) is acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene.
What is the SMILES notation for acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene?
The canonical SMILES for acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene is CC=O.CCCCCc1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene?
The InChIKey is NXFQHWVORGWISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C2H4O/c1-3-4-5-6-16-9-13-18(14-10-16)19-17-11-7-15(2)8-12-17;1-2-3/h7-14H,3-6H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene?
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene has a molecular weight of 298.43 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene is sourced from PubChem (CID 142415124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).