4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid

C25H34O7 — CID 126511484

IUPAC4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1CC(C(=O)O)=CC=C1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H34O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-21-10-8-17(24(28)29)14-22(21)30-5/h8-11,22,27H,6-7,12-15H2,1-5H3,(H,28,29)
InChIKeyXDNWSJRXYZJEKF-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.81
Rot. Bonds11

About 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid

4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 126511484) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID126511484
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1CC(C(=O)O)=CC=C1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H34O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-21-10-8-17(24(28)29)14-22(21)30-5/h8-11,22,27H,6-7,12-15H2,1-5H3,(H,28,29)
InChIKeyXDNWSJRXYZJEKF-UHFFFAOYSA-N
XLogP4.81
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
CID 164623088
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 126511484) is 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid is COC1CC(C(=O)O)=CC=C1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XDNWSJRXYZJEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-21-10-8-17(24(28)29)14-22(21)30-5/h8-11,22,27H,6-7,12-15H2,1-5H3,(H,28,29).
What are the key properties of 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 446.54 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 126511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).