3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol

C14H14O2 — CID 146179006

IUPAC3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol
SMILESCc1ccc(C2=C(O)C(O)C=CC=C2)cc1
InChIInChI=1S/C14H14O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(15)14(12)16/h2-9,13,15-16H,1H3
InChIKeyNRIRWHICFLVKQV-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.75
Rot. Bonds1

About 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol

3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol (PubChem CID 146179006) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol.

Molecular Properties

Compound Name3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol
PubChem CID146179006
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol
SMILESCc1ccc(C2=C(O)C(O)C=CC=C2)cc1
InChIInChI=1S/C14H14O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(15)14(12)16/h2-9,13,15-16H,1H3
InChIKeyNRIRWHICFLVKQV-UHFFFAOYSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-4a,8a-dihydronaphthalen-2-ol
CID 144583460
(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene
CID 144569451
ethane;2-(4-methylphenyl)-4,4a-dihydronaphthalen-1-ol
CID 144703513
7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
(6R)-6-hydroxycyclohexa-2,4-dien-1-one
CID 122227918
6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
CID 173182351
7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene
CID 142553617
4-methylphenol
CID 70549076
ethane;4-(4-methylphenyl)phenol
CID 161379556
2-(4-methylphenyl)-1,8a-dihydronaphthalene
CID 140765452
ethane;methanol;1,4-xylene
CID 171074418
cyclopenta-2,4-dien-1-yl-(4-methylphenyl)methanone
CID 15327731

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol?
The IUPAC name of 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol (CID 146179006) is 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol.
What is the SMILES notation for 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol?
The canonical SMILES for 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol is Cc1ccc(C2=C(O)C(O)C=CC=C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol?
The InChIKey is NRIRWHICFLVKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(15)14(12)16/h2-9,13,15-16H,1H3.
What are the key properties of 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol?
3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol has a molecular weight of 214.26 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol is sourced from PubChem (CID 146179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).