methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate

C14H20O3 — CID 11390720

IUPACmethyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
SMILESC=CCCC[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H20O3/c1-4-5-6-7-11-10-12(15)8-9-14(11,2)13(16)17-3/h4,8-9,11H,1,5-7,10H2,2-3H3/t11-,14-/m1/s1
InChIKeyCFKGOXZJKYKIQB-BXUZGUMPSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds5

About methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate

methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate (PubChem CID 11390720) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
PubChem CID11390720
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
SMILESC=CCCC[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H20O3/c1-4-5-6-7-11-10-12(15)8-9-14(11,2)13(16)17-3/h4,8-9,11H,1,5-7,10H2,2-3H3/t11-,14-/m1/s1
InChIKeyCFKGOXZJKYKIQB-BXUZGUMPSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
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'}

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Related Compounds

methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
CID 11218965
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280
(4S)-4-methyl-4-pent-4-enylcyclopent-2-en-1-one
CID 42643548
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 102508650
5-but-3-enyl-4-hydroxy-4-(2-phenylethynyl)cyclohex-2-en-1-one
CID 21292347
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 (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 10882528
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
CID 23260133
(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one
CID 122373937
5-but-3-enyl-3-methoxycyclohex-2-en-1-one
CID 12836528

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate (CID 11390720) is methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate is C=CCCC[C@@H]1CC(=O)C=C[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate?
The InChIKey is CFKGOXZJKYKIQB-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-7-11-10-12(15)8-9-14(11,2)13(16)17-3/h4,8-9,11H,1,5-7,10H2,2-3H3/t11-,14-/m1/s1.
What are the key properties of methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate?
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11390720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).