3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal

C35H46O2 — CID 89188442

IUPAC3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(CCC=O)c2)c(C)c1
InChIInChI=1S/C35H46O2/c1-8-35(9-2,30-17-15-28(25(3)22-30)16-20-33(37)34(5,6)7)31-18-19-32(26(4)23-31)29-14-10-12-27(24-29)13-11-21-36/h10,12,14-15,17-19,21-24,33,37H,8-9,11,13,16,20H2,1-7H3
InChIKeyANHFWGYYLVCALR-UHFFFAOYSA-N
MW498.75 g/mol
LogP8.55
Rot. Bonds11

About 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal

3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal (PubChem CID 89188442) has the molecular formula C35H46O2 and a molecular weight of 498.75 g/mol. Its IUPAC name is 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal.

Molecular Properties

Compound Name3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal
PubChem CID89188442
Molecular FormulaC35H46O2
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Name3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(CCC=O)c2)c(C)c1
InChIInChI=1S/C35H46O2/c1-8-35(9-2,30-17-15-28(25(3)22-30)16-20-33(37)34(5,6)7)31-18-19-32(26(4)23-31)29-14-10-12-27(24-29)13-11-21-36/h10,12,14-15,17-19,21-24,33,37H,8-9,11,13,16,20H2,1-7H3
InChIKeyANHFWGYYLVCALR-UHFFFAOYSA-N
XLogP8.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal?
The IUPAC name of 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal (CID 89188442) is 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal.
What is the SMILES notation for 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal?
The canonical SMILES for 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(CCC=O)c2)c(C)c1.
What is the InChIKey of 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal?
The InChIKey is ANHFWGYYLVCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O2/c1-8-35(9-2,30-17-15-28(25(3)22-30)16-20-33(37)34(5,6)7)31-18-19-32(26(4)23-31)29-14-10-12-27(24-29)13-11-21-36/h10,12,14-15,17-19,21-24,33,37H,8-9,11,13,16,20H2,1-7H3.
What are the key properties of 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal?
3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal has a molecular weight of 498.75 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal is sourced from PubChem (CID 89188442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).