methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate

C16H24O4 — CID 14702533

IUPACmethyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@H]([C@@H](C)CC(=O)CC(C)C)CC1
InChIInChI=1S/C16H24O4/c1-10(2)7-13(17)8-11(3)14-6-5-12(9-15(14)18)16(19)20-4/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1
InChIKeyFTXQQDMQYIYPAN-FZMZJTMJSA-N
MW280.36 g/mol
LogP2.71
Rot. Bonds6

About methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate

methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate (PubChem CID 14702533) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
PubChem CID14702533
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@H]([C@@H](C)CC(=O)CC(C)C)CC1
InChIInChI=1S/C16H24O4/c1-10(2)7-13(17)8-11(3)14-6-5-12(9-15(14)18)16(19)20-4/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1
InChIKeyFTXQQDMQYIYPAN-FZMZJTMJSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate with MolForge

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Related Compounds

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Sarcostolide F
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(-)-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 3-(2-methoxy-2-oxoethyl)-5-oxo-4-[(Z)-pent-2-enyl]cyclopentene-1-carboxylate
CID 44562751
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
Methyl Tortuosoate
CID 16756315
Sarcostolide G
CID 24970509
Juvabione
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Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate (CID 14702533) is methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)[C@H]([C@@H](C)CC(=O)CC(C)C)CC1.
What is the InChIKey of methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate?
The InChIKey is FTXQQDMQYIYPAN-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)7-13(17)8-11(3)14-6-5-12(9-15(14)18)16(19)20-4/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate?
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 14702533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).