1-(3-methylphenyl)prop-2-enyl hydrogen carbonate

C11H12O3 — CID 175208386

IUPAC1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
SMILESC=CC(OC(=O)O)c1cccc(C)c1
InChIInChI=1S/C11H12O3/c1-3-10(14-11(12)13)9-6-4-5-8(2)7-9/h3-7,10H,1H2,2H3,(H,12,13)
InChIKeyXPSLPAZQWRTYMZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.92
Rot. Bonds3

About 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate

1-(3-methylphenyl)prop-2-enyl hydrogen carbonate (PubChem CID 175208386) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
PubChem CID175208386
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
SMILESC=CC(OC(=O)O)c1cccc(C)c1
InChIInChI=1S/C11H12O3/c1-3-10(14-11(12)13)9-6-4-5-8(2)7-9/h3-7,10H,1H2,2H3,(H,12,13)
InChIKeyXPSLPAZQWRTYMZ-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)prop-2-enyl acetate
CID 18187447
[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
CID 101031330
tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
2-methoxy-2-(3-methylphenyl)acetaldehyde
CID 83826728
1-amino-1-(3-methylphenyl)but-3-en-2-ol
CID 130062679
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
1-thiophen-2-ylprop-2-enyl hydrogen carbonate
CID 101142664
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
1-methyl-3-[(3S)-pent-1-en-3-yl]benzene
CID 177475043

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate?
The IUPAC name of 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate (CID 175208386) is 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate?
The canonical SMILES for 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate is C=CC(OC(=O)O)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate?
The InChIKey is XPSLPAZQWRTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-10(14-11(12)13)9-6-4-5-8(2)7-9/h3-7,10H,1H2,2H3,(H,12,13).
What are the key properties of 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate?
1-(3-methylphenyl)prop-2-enyl hydrogen carbonate has a molecular weight of 192.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)prop-2-enyl hydrogen carbonate is sourced from PubChem (CID 175208386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).