2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol

C21H30O2 — CID 90245363

IUPAC2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol
SMILESCCCC1=CC=C(c2ccc(CCC(CO)CO)cc2)CC1C
InChIInChI=1S/C21H30O2/c1-3-4-19-11-12-21(13-16(19)2)20-9-7-17(8-10-20)5-6-18(14-22)15-23/h7-12,16,18,22-23H,3-6,13-15H2,1-2H3
InChIKeyTZBWIMQPQMSUDR-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.37
Rot. Bonds8

About 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol

2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol (PubChem CID 90245363) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol
PubChem CID90245363
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol
SMILESCCCC1=CC=C(c2ccc(CCC(CO)CO)cc2)CC1C
InChIInChI=1S/C21H30O2/c1-3-4-19-11-12-21(13-16(19)2)20-9-7-17(8-10-20)5-6-18(14-22)15-23/h7-12,16,18,22-23H,3-6,13-15H2,1-2H3
InChIKeyTZBWIMQPQMSUDR-UHFFFAOYSA-N
XLogP4.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol with MolForge

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Related Compounds

2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne
CID 162008695
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propane-1,3-diol
CID 83931756
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
CID 83926331
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
(1R)-3-[4-(2-hydroxyethyl)phenyl]cyclohex-2-en-1-ol
CID 92967570
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
2-(ethoxymethyl)-4-phenylbutan-1-ol
CID 174416866
1-(3,7-dimethyloct-6-enyl)-4-(4-ethylcyclohexa-1,3-dien-1-yl)benzene
CID 123605805
4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
CID 163750188

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol (CID 90245363) is 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol is CCCC1=CC=C(c2ccc(CCC(CO)CO)cc2)CC1C.
What is the InChIKey of 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is TZBWIMQPQMSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-4-19-11-12-21(13-16(19)2)20-9-7-17(8-10-20)5-6-18(14-22)15-23/h7-12,16,18,22-23H,3-6,13-15H2,1-2H3.
What are the key properties of 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol?
2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 314.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 90245363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).