5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid

C29H38O7 — CID 50925388

IUPAC5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCOc1cc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C29H38O7/c1-28(2,26(30)31)14-6-16-35-23-12-10-21(11-13-23)8-9-22-18-24(34-5)20-25(19-22)36-17-7-15-29(3,4)27(32)33/h8-13,18-20H,6-7,14-17H2,1-5H3,(H,30,31)(H,32,33)/b9-8+
InChIKeyBLQRATSSPOUCKI-CMDGGOBGSA-N
MW498.62 g/mol
LogP6.41
Rot. Bonds15

About 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid

5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 50925388) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
PubChem CID50925388
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCOc1cc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C29H38O7/c1-28(2,26(30)31)14-6-16-35-23-12-10-21(11-13-23)8-9-22-18-24(34-5)20-25(19-22)36-17-7-15-29(3,4)27(32)33/h8-13,18-20H,6-7,14-17H2,1-5H3,(H,30,31)(H,32,33)/b9-8+
InChIKeyBLQRATSSPOUCKI-CMDGGOBGSA-N
XLogP6.41
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
CID 142713660
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid (CID 50925388) is 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid is COc1cc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc(OCCCC(C)(C)C(=O)O)c1.
What is the InChIKey of 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is BLQRATSSPOUCKI-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H38O7/c1-28(2,26(30)31)14-6-16-35-23-12-10-21(11-13-23)8-9-22-18-24(34-5)20-25(19-22)36-17-7-15-29(3,4)27(32)33/h8-13,18-20H,6-7,14-17H2,1-5H3,(H,30,31)(H,32,33)/b9-8+.
What are the key properties of 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid?
5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 498.62 g/mol, XLogP of 6.41, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 50925388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).