(2-methylphenyl) prop-2-ynyl carbonate

C11H10O3 — CID 175118105

IUPAC(2-methylphenyl) prop-2-ynyl carbonate
SMILESC#CCOC(=O)Oc1ccccc1C
InChIInChI=1S/C11H10O3/c1-3-8-13-11(12)14-10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3
InChIKeyQCVCADGMJOIOOL-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.14
Rot. Bonds2

About (2-methylphenyl) prop-2-ynyl carbonate

(2-methylphenyl) prop-2-ynyl carbonate (PubChem CID 175118105) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (2-methylphenyl) prop-2-ynyl carbonate.

Molecular Properties

Compound Name(2-methylphenyl) prop-2-ynyl carbonate
PubChem CID175118105
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(2-methylphenyl) prop-2-ynyl carbonate
SMILESC#CCOC(=O)Oc1ccccc1C
InChIInChI=1S/C11H10O3/c1-3-8-13-11(12)14-10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3
InChIKeyQCVCADGMJOIOOL-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.14
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

ethynyl (2-methylphenyl) carbonate
CID 89437310
(2-prop-2-ynoxycarbonyloxyphenyl) furan-2-carboxylate
CID 91700644
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
2-methyl-6-prop-2-ynoxybenzoic acid
CID 174179997
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
chrysen-1-yl (2-methylphenyl) carbonate
CID 175197384
(2-methylphenyl) 2-methylpentanoate
CID 68905872
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) prop-2-ynyl carbonate?
The IUPAC name of (2-methylphenyl) prop-2-ynyl carbonate (CID 175118105) is (2-methylphenyl) prop-2-ynyl carbonate.
What is the SMILES notation for (2-methylphenyl) prop-2-ynyl carbonate?
The canonical SMILES for (2-methylphenyl) prop-2-ynyl carbonate is C#CCOC(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) prop-2-ynyl carbonate?
The InChIKey is QCVCADGMJOIOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-8-13-11(12)14-10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3.
What are the key properties of (2-methylphenyl) prop-2-ynyl carbonate?
(2-methylphenyl) prop-2-ynyl carbonate has a molecular weight of 190.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) prop-2-ynyl carbonate is sourced from PubChem (CID 175118105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).