5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde

C35H44O4 — CID 11548236

IUPAC5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde
SMILESCC(C)c1cc(CCCCCCCCCCCCc2cc(C=O)c(O)c(-c3ccccc3)c2)cc(C=O)c1O
InChIInChI=1S/C35H44O4/c1-26(2)32-22-27(20-30(24-36)34(32)38)16-12-9-7-5-3-4-6-8-10-13-17-28-21-31(25-37)35(39)33(23-28)29-18-14-11-15-19-29/h11,14-15,18-26,38-39H,3-10,12-13,16-17H2,1-2H3
InChIKeyAMMIOPHCPJEEQN-UHFFFAOYSA-N
MW528.73 g/mol
LogP9.20
Rot. Bonds17

About 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde

5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde (PubChem CID 11548236) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde.

Molecular Properties

Compound Name5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde
PubChem CID11548236
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde
SMILESCC(C)c1cc(CCCCCCCCCCCCc2cc(C=O)c(O)c(-c3ccccc3)c2)cc(C=O)c1O
InChIInChI=1S/C35H44O4/c1-26(2)32-22-27(20-30(24-36)34(32)38)16-12-9-7-5-3-4-6-8-10-13-17-28-21-31(25-37)35(39)33(23-28)29-18-14-11-15-19-29/h11,14-15,18-26,38-39H,3-10,12-13,16-17H2,1-2H3
InChIKeyAMMIOPHCPJEEQN-UHFFFAOYSA-N
XLogP9.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 59.20
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

4-[5-(4-hydroxy-3-methyl-5-phenylphenyl)pentyl]-2-methyl-6-phenylphenol
CID 19003377
2-methyl-4-nonyl-6-phenylphenol
CID 174342860
5-chloro-2-hydroxy-3-phenylbenzaldehyde
CID 10955442
3-(3-phenyl-4-propan-2-ylphenyl)propanal
CID 117384463
4-[12-(4-hydroxy-3-methyl-5-propan-2-ylphenyl)dodecyl]-2-methyl-6-propan-2-ylphenol
CID 19003421
1-methoxy-4-[12-(4-methoxy-3-phenylphenyl)dodecyl]-2-propan-2-ylbenzene
CID 11569608
4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 159140445
4-[9-(4-hydroxy-3-phenylphenyl)nonyl]-2-phenylphenol
CID 70422254
4-[6-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
CID 139679162
2-hydroxy-5-(4-phenylbutyl)benzaldehyde
CID 166610719
4-phenyl-2-propan-2-ylbenzaldehyde
CID 14895374
2-[[(2-hydroxy-5-phenyl-3-propan-2-ylphenyl)methylideneamino]methyliminomethyl]-4-phenyl-6-propan-2-ylphenol
CID 137029937

Frequently Asked Questions

What is the IUPAC name of 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde?
The IUPAC name of 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde (CID 11548236) is 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde.
What is the SMILES notation for 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde?
The canonical SMILES for 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde is CC(C)c1cc(CCCCCCCCCCCCc2cc(C=O)c(O)c(-c3ccccc3)c2)cc(C=O)c1O.
What is the InChIKey of 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde?
The InChIKey is AMMIOPHCPJEEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-26(2)32-22-27(20-30(24-36)34(32)38)16-12-9-7-5-3-4-6-8-10-13-17-28-21-31(25-37)35(39)33(23-28)29-18-14-11-15-19-29/h11,14-15,18-26,38-39H,3-10,12-13,16-17H2,1-2H3.
What are the key properties of 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde?
5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde has a molecular weight of 528.73 g/mol, XLogP of 9.20, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-(3-formyl-4-hydroxy-5-propan-2-ylphenyl)dodecyl]-2-hydroxy-3-phenylbenzaldehyde is sourced from PubChem (CID 11548236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).