7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid

C26H37FO4 — CID 67923680

IUPAC7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC1(CC)C=C(c2ccc(F)c(C)c2)C(C=CC(O)CC(O)CC(=O)O)C(C)(C)C1
InChIInChI=1S/C26H37FO4/c1-6-26(7-2)15-21(18-8-11-23(27)17(3)12-18)22(25(4,5)16-26)10-9-19(28)13-20(29)14-24(30)31/h8-12,15,19-20,22,28-29H,6-7,13-14,16H2,1-5H3,(H,30,31)
InChIKeyPXRREIZGSOGLIH-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.51
Rot. Bonds9

About 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid

7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67923680) has the molecular formula C26H37FO4 and a molecular weight of 432.58 g/mol. Its IUPAC name is 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67923680
Molecular FormulaC26H37FO4
Molecular Weight432.58 g/mol
Exact Mass432.27
IUPAC Name7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC1(CC)C=C(c2ccc(F)c(C)c2)C(C=CC(O)CC(O)CC(=O)O)C(C)(C)C1
InChIInChI=1S/C26H37FO4/c1-6-26(7-2)15-21(18-8-11-23(27)17(3)12-18)22(25(4,5)16-26)10-9-19(28)13-20(29)14-24(30)31/h8-12,15,19-20,22,28-29H,6-7,13-14,16H2,1-5H3,(H,30,31)
InChIKeyPXRREIZGSOGLIH-UHFFFAOYSA-N
XLogP5.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 22847687
(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67918174
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
7-[6-(3,5-dimethylphenyl)-2,2-dimethyl-4,4-diphenylcyclohexyl]-3,5-dihydroxyhept-6-enoic acid
CID 67923683
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526
(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56995122
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228
(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 18637903
4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
CID 70518909
2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57233076

Frequently Asked Questions

What is the IUPAC name of 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 67923680) is 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid is CCC1(CC)C=C(c2ccc(F)c(C)c2)C(C=CC(O)CC(O)CC(=O)O)C(C)(C)C1.
What is the InChIKey of 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PXRREIZGSOGLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO4/c1-6-26(7-2)15-21(18-8-11-23(27)17(3)12-18)22(25(4,5)16-26)10-9-19(28)13-20(29)14-24(30)31/h8-12,15,19-20,22,28-29H,6-7,13-14,16H2,1-5H3,(H,30,31).
What are the key properties of 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid?
7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 432.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,4-diethyl-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-en-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67923680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).