methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate

C24H40F2O3 — CID 71175316

IUPACmethyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C
InChIInChI=1S/C24H40F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h13-14,17-21H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,19+,20-,21-/m0/s1
InChIKeySARXYGSKFZGEKP-HCVMCDOXSA-N
MW414.58 g/mol
LogP6.61
Rot. Bonds13

About methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate

methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate (PubChem CID 71175316) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
PubChem CID71175316
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Namemethyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C
InChIInChI=1S/C24H40F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h13-14,17-21H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,19+,20-,21-/m0/s1
InChIKeySARXYGSKFZGEKP-HCVMCDOXSA-N
XLogP6.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.61
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate (CID 71175316) is methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](C)C[C@H]1C.
What is the InChIKey of methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate?
The InChIKey is SARXYGSKFZGEKP-HCVMCDOXSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-6-17(2)16-24(25,26)22(27)14-13-21-19(4)15-18(3)20(21)11-9-7-8-10-12-23(28)29-5/h13-14,17-21H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,19+,20-,21-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate?
methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate has a molecular weight of 414.58 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate is sourced from PubChem (CID 71175316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).