(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate

C22H38F2O3 — CID 144503968

IUPAC(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
SMILESCCCCCCC(=O)OC.CC[C@H](C)CC(F)(F)C(=O)/C=C/C1CCCC1
InChIInChI=1S/C14H22F2O.C8H16O2/c1-3-11(2)10-14(15,16)13(17)9-8-12-6-4-5-7-12;1-3-4-5-6-7-8(9)10-2/h8-9,11-12H,3-7,10H2,1-2H3;3-7H2,1-2H3/b9-8+;/t11-;/m0./s1
InChIKeyMTXQCYWTYXOTHR-FUBQLQTCSA-N
MW388.54 g/mol
LogP6.50
Rot. Bonds11

About (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate

(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate (PubChem CID 144503968) has the molecular formula C22H38F2O3 and a molecular weight of 388.54 g/mol. Its IUPAC name is (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate.

Molecular Properties

Compound Name(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
PubChem CID144503968
Molecular FormulaC22H38F2O3
Molecular Weight388.54 g/mol
Exact Mass388.28
IUPAC Name(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
SMILESCCCCCCC(=O)OC.CC[C@H](C)CC(F)(F)C(=O)/C=C/C1CCCC1
InChIInChI=1S/C14H22F2O.C8H16O2/c1-3-11(2)10-14(15,16)13(17)9-8-12-6-4-5-7-12;1-3-4-5-6-7-8(9)10-2/h8-9,11-12H,3-7,10H2,1-2H3;3-7H2,1-2H3/b9-8+;/t11-;/m0./s1
InChIKeyMTXQCYWTYXOTHR-FUBQLQTCSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate with MolForge

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Related Compounds

methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175316
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
methyl 7-[(2S,3R,5S)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175317
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 123838331
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate?
The IUPAC name of (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate (CID 144503968) is (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate.
What is the SMILES notation for (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate?
The canonical SMILES for (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate is CCCCCCC(=O)OC.CC[C@H](C)CC(F)(F)C(=O)/C=C/C1CCCC1.
What is the InChIKey of (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate?
The InChIKey is MTXQCYWTYXOTHR-FUBQLQTCSA-N. The full InChI is InChI=1S/C14H22F2O.C8H16O2/c1-3-11(2)10-14(15,16)13(17)9-8-12-6-4-5-7-12;1-3-4-5-6-7-8(9)10-2/h8-9,11-12H,3-7,10H2,1-2H3;3-7H2,1-2H3/b9-8+;/t11-;/m0./s1.
What are the key properties of (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate?
(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate has a molecular weight of 388.54 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate is sourced from PubChem (CID 144503968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).