[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol

C26H33FO2 — CID 144710226

IUPAC[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol
SMILESC=C/C(=C\C1=C(C)CCC=C1C(O)C1CCC(C)(F)CC1)C1=C(C)OC=C=C1C
InChIInChI=1S/C26H33FO2/c1-6-20(24-18(3)12-15-29-19(24)4)16-23-17(2)8-7-9-22(23)25(28)21-10-13-26(5,27)14-11-21/h6,9,15-16,21,25,28H,1,7-8,10-11,13-14H2,2-5H3/b20-16+
InChIKeyNLVQHRURPTXJNM-CAPFRKAQSA-N
MW396.55 g/mol
LogP6.78
Rot. Bonds5

About [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol

[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol (PubChem CID 144710226) has the molecular formula C26H33FO2 and a molecular weight of 396.55 g/mol. Its IUPAC name is [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol.

Molecular Properties

Compound Name[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol
PubChem CID144710226
Molecular FormulaC26H33FO2
Molecular Weight396.55 g/mol
Exact Mass396.25
IUPAC Name[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol
SMILESC=C/C(=C\C1=C(C)CCC=C1C(O)C1CCC(C)(F)CC1)C1=C(C)OC=C=C1C
InChIInChI=1S/C26H33FO2/c1-6-20(24-18(3)12-15-29-19(24)4)16-23-17(2)8-7-9-22(23)25(28)21-10-13-26(5,27)14-11-21/h6,9,15-16,21,25,28H,1,7-8,10-11,13-14H2,2-5H3/b20-16+
InChIKeyNLVQHRURPTXJNM-CAPFRKAQSA-N
XLogP6.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol with MolForge

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Related Compounds

1-[6-(4-Fluorocyclohexa-2,4-dien-1-yl)-2,4-di(propan-2-yl)-5-propylcyclohexa-1,3-dien-1-yl]ethanol
CID 68053776
1-[4-[4-[4-(4-Ethoxy-5-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]ethanol
CID 68361701
1-[4-[4-[[4-(4-But-3-enoxy-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]ethanol
CID 68361863
1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol
CID 88953605
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 88953658
(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol
CID 90437115
(1S)-5-ethenyl-2-(4-fluorocyclohexen-1-yl)-3-methylcyclohex-2-en-1-ol
CID 118018278
trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
CID 143647494
(3Z)-3,4-difluoro-5-[6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-3-yl]hexa-1,3,5-trien-2-ol
CID 144139947
4-[(4-Cyclohexylcyclohexyl)methoxy]-3-fluoro-2-phosphanyl-6-propylcyclohexa-2,4-dien-1-ol
CID 146222469
(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol
CID 170049687

Frequently Asked Questions

What is the IUPAC name of [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol?
The IUPAC name of [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol (CID 144710226) is [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol.
What is the SMILES notation for [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol?
The canonical SMILES for [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol is C=C/C(=C\C1=C(C)CCC=C1C(O)C1CCC(C)(F)CC1)C1=C(C)OC=C=C1C.
What is the InChIKey of [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol?
The InChIKey is NLVQHRURPTXJNM-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H33FO2/c1-6-20(24-18(3)12-15-29-19(24)4)16-23-17(2)8-7-9-22(23)25(28)21-10-13-26(5,27)14-11-21/h6,9,15-16,21,25,28H,1,7-8,10-11,13-14H2,2-5H3/b20-16+.
What are the key properties of [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol?
[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol has a molecular weight of 396.55 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol is sourced from PubChem (CID 144710226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).