methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate

C16H24O3 — CID 14192388

IUPACmethyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](/C(C)=C\C(=O)CC(C)C)CC1
InChIInChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3/b12-10-/t13-/m0/s1
InChIKeyQGBVBYUDRGXELK-UKVQZPPCSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds5

About methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate (PubChem CID 14192388) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate
PubChem CID14192388
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](/C(C)=C\C(=O)CC(C)C)CC1
InChIInChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3/b12-10-/t13-/m0/s1
InChIKeyQGBVBYUDRGXELK-UKVQZPPCSA-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 (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

Carvyl palmitate
CID 73425517
Methyl Tetrahydrosarcoate
CID 44445649
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Gersemolide
CID 12000066
Methyl Tortuosoate
CID 16756315

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate (CID 14192388) is methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@H](/C(C)=C\C(=O)CC(C)C)CC1.
What is the InChIKey of methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate?
The InChIKey is QGBVBYUDRGXELK-UKVQZPPCSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3/b12-10-/t13-/m0/s1.
What are the key properties of methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate 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 (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 14192388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).