4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol

C28H44O4 — CID 145140760

IUPAC4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
SMILESCCCCCCC(C)O.CCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1.CO
InChIInChI=1S/C19H22O2.C8H18O.CH4O/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17;1-3-4-5-6-7-8(2)9;1-2/h6-13,15H,2-5,14H2,1H3;8-9H,3-7H2,1-2H3;2H,1H3
InChIKeyJKWCDAXAQYALKE-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.07
Rot. Bonds13

About 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol

4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol (PubChem CID 145140760) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol.

Molecular Properties

Compound Name4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
PubChem CID145140760
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
SMILESCCCCCCC(C)O.CCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1.CO
InChIInChI=1S/C19H22O2.C8H18O.CH4O/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17;1-3-4-5-6-7-8(2)9;1-2/h6-13,15H,2-5,14H2,1H3;8-9H,3-7H2,1-2H3;2H,1H3
InChIKeyJKWCDAXAQYALKE-UHFFFAOYSA-N
XLogP7.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-icosoxybenzaldehyde
CID 23127488
ethanol;4-octadecoxybenzaldehyde
CID 158692714
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde
CID 143115067
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol?
The IUPAC name of 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol (CID 145140760) is 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol.
What is the SMILES notation for 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol?
The canonical SMILES for 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol is CCCCCCC(C)O.CCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1.CO.
What is the InChIKey of 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol?
The InChIKey is JKWCDAXAQYALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2.C8H18O.CH4O/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17;1-3-4-5-6-7-8(2)9;1-2/h6-13,15H,2-5,14H2,1H3;8-9H,3-7H2,1-2H3;2H,1H3.
What are the key properties of 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol?
4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol has a molecular weight of 444.66 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol is sourced from PubChem (CID 145140760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).