benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol

C36H68F2O5 — CID 143522935

IUPACbenzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
SMILESCC.CC.CC.CC.CCCCC(F)(F)C(=O)CCC1CCC(=O)C1.CCCCCCC(=O)OCc1ccccc1.CO
InChIInChI=1S/C14H20O2.C13H20F2O2.4C2H6.CH4O/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13;1-2-3-8-13(14,15)12(17)7-5-10-4-6-11(16)9-10;5*1-2/h5-7,9-10H,2-4,8,11-12H2,1H3;10H,2-9H2,1H3;4*1-2H3;2H,1H3
InChIKeyAEZLJTDGNNYQPJ-UHFFFAOYSA-N
MW618.93 g/mol
LogP10.94
Rot. Bonds14

About benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol

benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol (PubChem CID 143522935) has the molecular formula C36H68F2O5 and a molecular weight of 618.93 g/mol. Its IUPAC name is benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol.

Molecular Properties

Compound Namebenzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
PubChem CID143522935
Molecular FormulaC36H68F2O5
Molecular Weight618.93 g/mol
Exact Mass618.50
IUPAC Namebenzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
SMILESCC.CC.CC.CC.CCCCC(F)(F)C(=O)CCC1CCC(=O)C1.CCCCCCC(=O)OCc1ccccc1.CO
InChIInChI=1S/C14H20O2.C13H20F2O2.4C2H6.CH4O/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13;1-2-3-8-13(14,15)12(17)7-5-10-4-6-11(16)9-10;5*1-2/h5-7,9-10H,2-4,8,11-12H2,1H3;10H,2-9H2,1H3;4*1-2H3;2H,1H3
InChIKeyAEZLJTDGNNYQPJ-UHFFFAOYSA-N
XLogP10.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl heptadecanoate
CID 522569
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
CID 146220720
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
CID 154951506
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
CID 162591381
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819

Frequently Asked Questions

What is the IUPAC name of benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol?
The IUPAC name of benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol (CID 143522935) is benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol.
What is the SMILES notation for benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol?
The canonical SMILES for benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol is CC.CC.CC.CC.CCCCC(F)(F)C(=O)CCC1CCC(=O)C1.CCCCCCC(=O)OCc1ccccc1.CO.
What is the InChIKey of benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol?
The InChIKey is AEZLJTDGNNYQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C13H20F2O2.4C2H6.CH4O/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13;1-2-3-8-13(14,15)12(17)7-5-10-4-6-11(16)9-10;5*1-2/h5-7,9-10H,2-4,8,11-12H2,1H3;10H,2-9H2,1H3;4*1-2H3;2H,1H3.
What are the key properties of benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol?
benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol has a molecular weight of 618.93 g/mol, XLogP of 10.94, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol is sourced from PubChem (CID 143522935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).