1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate

C13H16O3 — CID 67689363

IUPAC1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
SMILESC=C(OC(=O)O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C13H16O3/c1-4-9(2)11-5-7-12(8-6-11)10(3)16-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyOZIXFFCWEYSRDC-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate

1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate (PubChem CID 67689363) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
PubChem CID67689363
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
SMILESC=C(OC(=O)O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C13H16O3/c1-4-9(2)11-5-7-12(8-6-11)10(3)16-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyOZIXFFCWEYSRDC-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

amino 4-butan-2-ylbenzoate
CID 89484351
3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
CID 103551694
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate?
The IUPAC name of 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate (CID 67689363) is 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate?
The canonical SMILES for 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate is C=C(OC(=O)O)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate?
The InChIKey is OZIXFFCWEYSRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-9(2)11-5-7-12(8-6-11)10(3)16-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate?
1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate has a molecular weight of 220.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate is sourced from PubChem (CID 67689363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).