1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde

C31H40O3 — CID 143115067

IUPAC1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde
SMILESCCC(OC)c1ccccc1.CCCCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H26O2.C10H14O/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19;1-3-10(11-2)9-7-5-4-6-8-9/h8-15,17H,2-7,16H2,1H3;4-8,10H,3H2,1-2H3
InChIKeyAVIKSDUZYJWMGX-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.69
Rot. Bonds13

About 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde

1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde (PubChem CID 143115067) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde.

Molecular Properties

Compound Name1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde
PubChem CID143115067
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde
SMILESCCC(OC)c1ccccc1.CCCCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H26O2.C10H14O/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19;1-3-10(11-2)9-7-5-4-6-8-9/h8-15,17H,2-7,16H2,1H3;4-8,10H,3H2,1-2H3
InChIKeyAVIKSDUZYJWMGX-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.69
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

4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
CID 145140760
1-pentoxy-4-phenylbenzene
CID 7021155
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
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde?
The IUPAC name of 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde (CID 143115067) is 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde.
What is the SMILES notation for 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde?
The canonical SMILES for 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde is CCC(OC)c1ccccc1.CCCCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1.
What is the InChIKey of 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde?
The InChIKey is AVIKSDUZYJWMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C10H14O/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19;1-3-10(11-2)9-7-5-4-6-8-9/h8-15,17H,2-7,16H2,1H3;4-8,10H,3H2,1-2H3.
What are the key properties of 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde?
1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde has a molecular weight of 460.66 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropylbenzene;4-(4-octoxyphenyl)benzaldehyde is sourced from PubChem (CID 143115067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).