3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde

C30H42O4 — CID 101174824

IUPAC3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
SMILESCCCCCCCCc1ccc(C=O)c(O)c1-c1c(CCCCCCCC)ccc(C=O)c1O
InChIInChI=1S/C30H42O4/c1-3-5-7-9-11-13-15-23-17-19-25(21-31)29(33)27(23)28-24(16-14-12-10-8-6-4-2)18-20-26(22-32)30(28)34/h17-22,33-34H,3-16H2,1-2H3
InChIKeyZKAWWGMUQRNGDW-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.20
Rot. Bonds17

About 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde

3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde (PubChem CID 101174824) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde.

Molecular Properties

Compound Name3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
PubChem CID101174824
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
SMILESCCCCCCCCc1ccc(C=O)c(O)c1-c1c(CCCCCCCC)ccc(C=O)c1O
InChIInChI=1S/C30H42O4/c1-3-5-7-9-11-13-15-23-17-19-25(21-31)29(33)27(23)28-24(16-14-12-10-8-6-4-2)18-20-26(22-32)30(28)34/h17-22,33-34H,3-16H2,1-2H3
InChIKeyZKAWWGMUQRNGDW-UHFFFAOYSA-N
XLogP8.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.20
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

CID 173140007
CID 173140007
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
CID 159912257
2,4-dipentylbenzaldehyde
CID 19008550
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
2-decyl-3-hydroxybenzaldehyde
CID 141168439
2,3-dioctylbenzaldehyde
CID 175319778
2-nonylphenol;oxaldehyde
CID 18943315
4-hexylfuran-3-carbaldehyde
CID 139709564
formic acid;2-hexylphenol
CID 174867354
3-butyl-5-chloro-2-hydroxybenzaldehyde
CID 130306548

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde?
The IUPAC name of 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde (CID 101174824) is 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde.
What is the SMILES notation for 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde?
The canonical SMILES for 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde is CCCCCCCCc1ccc(C=O)c(O)c1-c1c(CCCCCCCC)ccc(C=O)c1O.
What is the InChIKey of 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde?
The InChIKey is ZKAWWGMUQRNGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-3-5-7-9-11-13-15-23-17-19-25(21-31)29(33)27(23)28-24(16-14-12-10-8-6-4-2)18-20-26(22-32)30(28)34/h17-22,33-34H,3-16H2,1-2H3.
What are the key properties of 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde?
3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde has a molecular weight of 466.66 g/mol, XLogP of 8.20, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde is sourced from PubChem (CID 101174824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).