(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate

C15H16O3 — CID 140998474

IUPAC(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
SMILESCC1C(c2ccccc2)=CC=CC1(C)OC(=O)O
InChIInChI=1S/C15H16O3/c1-11-13(12-7-4-3-5-8-12)9-6-10-15(11,2)18-14(16)17/h3-11H,1-2H3,(H,16,17)
InChIKeyPXRUDODZTKGEPO-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.73
Rot. Bonds2

About (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate

(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate (PubChem CID 140998474) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
PubChem CID140998474
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
SMILESCC1C(c2ccccc2)=CC=CC1(C)OC(=O)O
InChIInChI=1S/C15H16O3/c1-11-13(12-7-4-3-5-8-12)9-6-10-15(11,2)18-14(16)17/h3-11H,1-2H3,(H,16,17)
InChIKeyPXRUDODZTKGEPO-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 140970624
[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 175341325
1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
CID 174700533
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
CID 174538534
(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
CID 68832498
[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 175341136
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
3-phenyl-2H-pyran-2-carboxamide
CID 150705883
(5,5-dimethylcyclopenta-1,3-dien-1-yl)benzene
CID 140580358
(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 150290031

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The IUPAC name of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate (CID 140998474) is (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate is CC1C(c2ccccc2)=CC=CC1(C)OC(=O)O.
What is the InChIKey of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The InChIKey is PXRUDODZTKGEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-11-13(12-7-4-3-5-8-12)9-6-10-15(11,2)18-14(16)17/h3-11H,1-2H3,(H,16,17).
What are the key properties of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate has a molecular weight of 244.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 140998474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).