4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

C30H44O2 — CID 58598583

IUPAC4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC
InChIInChI=1S/C30H44O2/c1-7-11-12-13-19-29(32,8-2)20-18-25-14-15-26(21-23(25)5)30(9-3,10-4)27-16-17-28(31)24(6)22-27/h14-18,20-22,31-32H,7-13,19H2,1-6H3/b20-18+
InChIKeyNMNCCUHTFZEEFM-CZIZESTLSA-N
MW436.68 g/mol
LogP8.24
Rot. Bonds12

About 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 58598583) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
PubChem CID58598583
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC
InChIInChI=1S/C30H44O2/c1-7-11-12-13-19-29(32,8-2)20-18-25-14-15-26(21-23(25)5)30(9-3,10-4)27-16-17-28(31)24(6)22-27/h14-18,20-22,31-32H,7-13,19H2,1-6H3/b20-18+
InChIKeyNMNCCUHTFZEEFM-CZIZESTLSA-N
XLogP8.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598513
4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one
CID 159602385
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 67065065
CID 89288793
CID 89288793
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
4-[1,1-bis(4-hydroxy-3-methylphenyl)pentyl]-2-methylphenol
CID 139775367
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
CID 10455992

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 58598583) is 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC.
What is the InChIKey of 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is NMNCCUHTFZEEFM-CZIZESTLSA-N. The full InChI is InChI=1S/C30H44O2/c1-7-11-12-13-19-29(32,8-2)20-18-25-14-15-26(21-23(25)5)30(9-3,10-4)27-16-17-28(31)24(6)22-27/h14-18,20-22,31-32H,7-13,19H2,1-6H3/b20-18+.
What are the key properties of 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 436.68 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-3-ethyl-3-hydroxynon-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 58598583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).