methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate

C15H24O3 — CID 11218965

IUPACmethyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
SMILESC=CCCC[C@@H]1CC(=O)C[C@@H](C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H24O3/c1-5-6-7-8-12-10-13(16)9-11(2)15(12,3)14(17)18-4/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,15-/m1/s1
InChIKeyZYSPDNOLAREQJL-LALPHHSUSA-N
MW252.35 g/mol
LogP3.14
Rot. Bonds5

About methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate

methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate (PubChem CID 11218965) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
PubChem CID11218965
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
SMILESC=CCCC[C@@H]1CC(=O)C[C@@H](C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H24O3/c1-5-6-7-8-12-10-13(16)9-11(2)15(12,3)14(17)18-4/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,15-/m1/s1
InChIKeyZYSPDNOLAREQJL-LALPHHSUSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 66828477
(2,5-dioxopyrrolidin-1-yl) [(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl] carbonate
CID 87561791
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 102508650
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
CID 101002037
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
dimethyl 2-(5-methylidenehept-6-enyl)cyclopropane-1,1-dicarboxylate
CID 102198667
methyl 2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carboxylate
CID 106663394

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate (CID 11218965) is methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate is C=CCCC[C@@H]1CC(=O)C[C@@H](C)[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate?
The InChIKey is ZYSPDNOLAREQJL-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-7-8-12-10-13(16)9-11(2)15(12,3)14(17)18-4/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,15-/m1/s1.
What are the key properties of methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate?
methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 11218965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).