methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate

C16H24O3 — CID 163013082

IUPACmethyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3/b13-7+/t12-,14+/m1/s1
InChIKeyOJRHQPUPEZWDBF-DQLFRSJESA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds5

About methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate

methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate (PubChem CID 163013082) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
PubChem CID163013082
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3/b13-7+/t12-,14+/m1/s1
InChIKeyOJRHQPUPEZWDBF-DQLFRSJESA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate with MolForge

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Related Compounds

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Methyl Aignopsanoate
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Juvabione
CID 442381
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965
Methyl-4-oxoretinoate
CID 10381862
(E)-Methyl 4-cyclohexyl-4-oxobut-2-enoate
CID 12279310

Frequently Asked Questions

What is the IUPAC name of methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate?
The IUPAC name of methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate (CID 163013082) is methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate.
What is the SMILES notation for methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate?
The canonical SMILES for methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate is COC(=O)/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate?
The InChIKey is OJRHQPUPEZWDBF-DQLFRSJESA-N. The full InChI is InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3/b13-7+/t12-,14+/m1/s1.
What are the key properties of methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate?
methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate is sourced from PubChem (CID 163013082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).