(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate

C9H12O3 — CID 130215804

IUPAC(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate
SMILESCC1C2=CCCC(OC(=O)O)C21
InChIInChI=1S/C9H12O3/c1-5-6-3-2-4-7(8(5)6)12-9(10)11/h3,5,7-8H,2,4H2,1H3,(H,10,11)
InChIKeyZSUABRPNYSYPII-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.04
Rot. Bonds1

About (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate

(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate (PubChem CID 130215804) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate.

Molecular Properties

Compound Name(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate
PubChem CID130215804
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate
SMILESCC1C2=CCCC(OC(=O)O)C21
InChIInChI=1S/C9H12O3/c1-5-6-3-2-4-7(8(5)6)12-9(10)11/h3,5,7-8H,2,4H2,1H3,(H,10,11)
InChIKeyZSUABRPNYSYPII-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.04
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

[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
[(1R,2R)-2-carboxyoxycyclopentyl] hydrogen carbonate
CID 66838370
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
2,6-dimethylcyclohex-2-ene-1-carboxylic acid
CID 45084784
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
cyclohexyl hydrogen carbonate;iodomethane
CID 174434119
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
cycloheptyl hydrogen carbonate
CID 23179405
[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155486030
(1R,6S)-2-amino-6-methoxycyclohex-2-en-1-ol
CID 147910549
1-(2,3-dimethylcyclohex-3-en-1-yl)ethanone
CID 130029480

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate?
The IUPAC name of (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate (CID 130215804) is (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate.
What is the SMILES notation for (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate?
The canonical SMILES for (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate is CC1C2=CCCC(OC(=O)O)C21.
What is the InChIKey of (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate?
The InChIKey is ZSUABRPNYSYPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6-3-2-4-7(8(5)6)12-9(10)11/h3,5,7-8H,2,4H2,1H3,(H,10,11).
What are the key properties of (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate?
(7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate has a molecular weight of 168.19 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-bicyclo[4.1.0]hept-5-enyl) hydrogen carbonate is sourced from PubChem (CID 130215804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).