(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate

C17H14O3 — CID 59266279

IUPAC(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
SMILESC#Cc1cccc(OC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H14O3/c1-4-14-6-5-7-15(11-14)19-17(18)20-16-9-12(2)8-13(3)10-16/h1,5-11H,2-3H3
InChIKeyUSBZLBKLNNZVAM-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.86
Rot. Bonds2

About (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate

(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate (PubChem CID 59266279) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
PubChem CID59266279
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
SMILESC#Cc1cccc(OC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H14O3/c1-4-14-6-5-7-15(11-14)19-17(18)20-16-9-12(2)8-13(3)10-16/h1,5-11H,2-3H3
InChIKeyUSBZLBKLNNZVAM-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-ethynylphenyl) carbonofluoridate
CID 145368257
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817
(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
CID 59572167
1-ethoxy-3-ethynylbenzene
CID 53434126
methyl 2-(3-ethynylphenoxy)butanoate
CID 87249352
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
CID 88660906
2-(3-ethynylphenoxy)-2-methoxyacetaldehyde
CID 87249502
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate?
The IUPAC name of (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate (CID 59266279) is (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate.
What is the SMILES notation for (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate?
The canonical SMILES for (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate is C#Cc1cccc(OC(=O)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate?
The InChIKey is USBZLBKLNNZVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-4-14-6-5-7-15(11-14)19-17(18)20-16-9-12(2)8-13(3)10-16/h1,5-11H,2-3H3.
What are the key properties of (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate?
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate has a molecular weight of 266.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (3-ethynylphenyl) carbonate is sourced from PubChem (CID 59266279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).