1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol

C25H36O2 — CID 175269268

IUPAC1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
SMILESCCCCC1C=C(c2ccccc2)C=CC1(C1CCCCC1)C(O)C(C)O
InChIInChI=1S/C25H36O2/c1-3-4-13-23-18-21(20-11-7-5-8-12-20)16-17-25(23,24(27)19(2)26)22-14-9-6-10-15-22/h5,7-8,11-12,16-19,22-24,26-27H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyWDFAFNLJIRJMMF-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.75
Rot. Bonds7

About 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol

1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol (PubChem CID 175269268) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
PubChem CID175269268
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
SMILESCCCCC1C=C(c2ccccc2)C=CC1(C1CCCCC1)C(O)C(C)O
InChIInChI=1S/C25H36O2/c1-3-4-13-23-18-21(20-11-7-5-8-12-20)16-17-25(23,24(27)19(2)26)22-14-9-6-10-15-22/h5,7-8,11-12,16-19,22-24,26-27H,3-4,6,9-10,13-15H2,1-2H3
InChIKeyWDFAFNLJIRJMMF-UHFFFAOYSA-N
XLogP5.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol with MolForge

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Related Compounds

1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
CID 175269235
5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
CID 174634608
CID 166445594
CID 166445594
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
1-(1-phenylcyclohexyl)pentan-1-ol
CID 55187170
(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 139186100
1-phenyl-2-(2-propylpiperidin-1-yl)propan-1-ol
CID 83062205
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
CID 174527919
CID 174527919
4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344

Frequently Asked Questions

What is the IUPAC name of 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol?
The IUPAC name of 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol (CID 175269268) is 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol.
What is the SMILES notation for 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol?
The canonical SMILES for 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol is CCCCC1C=C(c2ccccc2)C=CC1(C1CCCCC1)C(O)C(C)O.
What is the InChIKey of 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol?
The InChIKey is WDFAFNLJIRJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-3-4-13-23-18-21(20-11-7-5-8-12-20)16-17-25(23,24(27)19(2)26)22-14-9-6-10-15-22/h5,7-8,11-12,16-19,22-24,26-27H,3-4,6,9-10,13-15H2,1-2H3.
What are the key properties of 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol?
1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol has a molecular weight of 368.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butyl-1-cyclohexyl-4-phenylcyclohexa-2,4-dien-1-yl)propane-1,2-diol is sourced from PubChem (CID 175269268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).