3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate

C12H14O3 — CID 175063351

IUPAC3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate
SMILESCc1ccc(C=CCOC(=O)O)cc1C
InChIInChI=1S/C12H14O3/c1-9-5-6-11(8-10(9)2)4-3-7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyXQULWFQDHRPQMW-UHFFFAOYSA-N
MW206.24 g/mol
LogP3.01
Rot. Bonds3

About 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate

3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate (PubChem CID 175063351) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate
PubChem CID175063351
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate
SMILESCc1ccc(C=CCOC(=O)O)cc1C
InChIInChI=1S/C12H14O3/c1-9-5-6-11(8-10(9)2)4-3-7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyXQULWFQDHRPQMW-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
4-[(E)-but-1-enyl]-1,2-dimethylbenzene;methanamine
CID 144895148
3-(3,5-dichlorophenyl)prop-2-enyl hydrogen carbonate
CID 175062030
4-but-1-enyl-1,2-dimethylbenzene
CID 54516988
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 2447236
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate?
The IUPAC name of 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate (CID 175063351) is 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate.
What is the SMILES notation for 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate?
The canonical SMILES for 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate is Cc1ccc(C=CCOC(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate?
The InChIKey is XQULWFQDHRPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-5-6-11(8-10(9)2)4-3-7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate?
3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate has a molecular weight of 206.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate is sourced from PubChem (CID 175063351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).