methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate

C16H26O3 — CID 162893047

IUPACmethyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
SMILESCOC(=O)C=C(C)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C16H26O3/c1-11(10-15(18)19-5)8-9-16(4)12(2)6-7-14(17)13(16)3/h10,12-13H,6-9H2,1-5H3/t12-,13+,16+/m1/s1
InChIKeyCNFLZJLLAFCCNJ-WWGRRREGSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate

methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate (PubChem CID 162893047) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
PubChem CID162893047
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
SMILESCOC(=O)C=C(C)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C16H26O3/c1-11(10-15(18)19-5)8-9-16(4)12(2)6-7-14(17)13(16)3/h10,12-13H,6-9H2,1-5H3/t12-,13+,16+/m1/s1
InChIKeyCNFLZJLLAFCCNJ-WWGRRREGSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate with MolForge

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Related Compounds

4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
CID 162898552
2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
CID 163188080
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 101036868
methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
CID 71520817
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
CID 138964942
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
CID 162846719
(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
CID 14193914
ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
CID 10971238
2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
CID 101250968

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate?
The IUPAC name of methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate (CID 162893047) is methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate.
What is the SMILES notation for methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate?
The canonical SMILES for methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate is COC(=O)C=C(C)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate?
The InChIKey is CNFLZJLLAFCCNJ-WWGRRREGSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(10-15(18)19-5)8-9-16(4)12(2)6-7-14(17)13(16)3/h10,12-13H,6-9H2,1-5H3/t12-,13+,16+/m1/s1.
What are the key properties of methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate?
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate is sourced from PubChem (CID 162893047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).