CID 101260873

C12H13O2 — CID 101260873

IUPAC—
SMILES[CH]=C(C(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C12H13O2/c1-8-5-9(2)7-11(6-8)10(3)12(13)14-4/h3,5-7H,1-2,4H3
InChIKeyOZHNMSAUNLPNDF-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.29
Rot. Bonds2

About CID 101260873

CID 101260873 (PubChem CID 101260873) has the molecular formula C12H13O2 and a molecular weight of 189.23 g/mol.

Molecular Properties

Compound NameCID 101260873
PubChem CID101260873
Molecular FormulaC12H13O2
Molecular Weight189.23 g/mol
Exact Mass189.09
IUPAC Name—
SMILES[CH]=C(C(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C12H13O2/c1-8-5-9(2)7-11(6-8)10(3)12(13)14-4/h3,5-7H,1-2,4H3
InChIKeyOZHNMSAUNLPNDF-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3,5-dimethylphenyl)methanone
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(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
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methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
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N,3,5-trimethylbenzamide;hydrochloride
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methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl 5-(3,5-dimethylbenzoyl)furan-2-carboxylate
CID 21387630
(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide
CID 174720446
methyl 3-formyl-5-methylbenzoate
CID 58369548

Frequently Asked Questions

What is the IUPAC name of CID 101260873?
The IUPAC name of CID 101260873 (CID 101260873) is not available.
What is the SMILES notation for CID 101260873?
The canonical SMILES for CID 101260873 is [CH]=C(C(=O)OC)c1cc(C)cc(C)c1.
What is the InChIKey of CID 101260873?
The InChIKey is OZHNMSAUNLPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O2/c1-8-5-9(2)7-11(6-8)10(3)12(13)14-4/h3,5-7H,1-2,4H3.
What are the key properties of CID 101260873?
CID 101260873 has a molecular weight of 189.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101260873 is sourced from PubChem (CID 101260873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).