[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate

C13H22O3 — CID 134854617

IUPAC[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
SMILESC/C=C/C1(OC(=O)OC)CC(C)CCC1C
InChIInChI=1S/C13H22O3/c1-5-8-13(16-12(14)15-4)9-10(2)6-7-11(13)3/h5,8,10-11H,6-7,9H2,1-4H3/b8-5+
InChIKeyIBQILNFGAMFRFK-VMPITWQZSA-N
MW226.32 g/mol
LogP3.54
Rot. Bonds2

About [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate

[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate (PubChem CID 134854617) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
PubChem CID134854617
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
SMILESC/C=C/C1(OC(=O)OC)CC(C)CCC1C
InChIInChI=1S/C13H22O3/c1-5-8-13(16-12(14)15-4)9-10(2)6-7-11(13)3/h5,8,10-11H,6-7,9H2,1-4H3/b8-5+
InChIKeyIBQILNFGAMFRFK-VMPITWQZSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982824
methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
[3,7-Dimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)octa-1,6-dien-3-yl] hydrogen carbonate
CID 53788905
5,6-Diethyl-1-methoxybicyclo[2.2.2]oct-2-ene
CID 59942166
1-Methoxy-2-methyl-4-(2-methyl-5-propan-2-ylcyclohexyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 141081833
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 174785733
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 10762625
[(2S,5R)-1-ethenyl-5-methyl-2-propan-2-ylcyclohexyl] ethyl carbonate
CID 10858029
methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 11000513
methyl [(1S,2R,5S)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11054218
[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359435

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate?
The IUPAC name of [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate (CID 134854617) is [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate.
What is the SMILES notation for [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate?
The canonical SMILES for [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate is C/C=C/C1(OC(=O)OC)CC(C)CCC1C.
What is the InChIKey of [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate?
The InChIKey is IBQILNFGAMFRFK-VMPITWQZSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8-13(16-12(14)15-4)9-10(2)6-7-11(13)3/h5,8,10-11H,6-7,9H2,1-4H3/b8-5+.
What are the key properties of [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate?
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate is sourced from PubChem (CID 134854617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).