3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid

C29H40O3 — CID 57452648

IUPAC3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C29H40O3/c1-7-28(32,8-2)18-17-24-12-15-26(20-22(24)6)29(9-3,10-4)25-14-11-23(21(5)19-25)13-16-27(30)31/h11-12,14-15,17-20,32H,7-10,13,16H2,1-6H3,(H,30,31)/b18-17+
InChIKeyCDQCAWIQALVQRZ-ISLYRVAYSA-N
MW436.64 g/mol
LogP6.99
Rot. Bonds11

About 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid

3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid (PubChem CID 57452648) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
PubChem CID57452648
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(CCC(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C29H40O3/c1-7-28(32,8-2)18-17-24-12-15-26(20-22(24)6)29(9-3,10-4)25-14-11-23(21(5)19-25)13-16-27(30)31/h11-12,14-15,17-20,32H,7-10,13,16H2,1-6H3,(H,30,31)/b18-17+
InChIKeyCDQCAWIQALVQRZ-ISLYRVAYSA-N
XLogP6.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid
CID 76545211
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
CID 69335317
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
CID 159897508
(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
CID 58184034
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
CID 10455992
N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 11698672
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
CID 67065045
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid (CID 57452648) is 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(CCC(=O)O)c(C)c2)cc1C)CC.
What is the InChIKey of 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid?
The InChIKey is CDQCAWIQALVQRZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H40O3/c1-7-28(32,8-2)18-17-24-12-15-26(20-22(24)6)29(9-3,10-4)25-14-11-23(21(5)19-25)13-16-27(30)31/h11-12,14-15,17-20,32H,7-10,13,16H2,1-6H3,(H,30,31)/b18-17+.
What are the key properties of 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid?
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid has a molecular weight of 436.64 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 57452648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).