2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid

C17H26F2O4 — CID 156522987

IUPAC2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid
SMILESC=C1CC(C)CC(CCC(=O)OC(C(C)C)C(F)(F)C(=O)O)C1
InChIInChI=1S/C17H26F2O4/c1-10(2)15(17(18,19)16(21)22)23-14(20)6-5-13-8-11(3)7-12(4)9-13/h10,12-13,15H,3,5-9H2,1-2,4H3,(H,21,22)
InChIKeyLODRTVOTWLLPNV-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.05
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid

2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid (PubChem CID 156522987) has the molecular formula C17H26F2O4 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid
PubChem CID156522987
Molecular FormulaC17H26F2O4
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid
SMILESC=C1CC(C)CC(CCC(=O)OC(C(C)C)C(F)(F)C(=O)O)C1
InChIInChI=1S/C17H26F2O4/c1-10(2)15(17(18,19)16(21)22)23-14(20)6-5-13-8-11(3)7-12(4)9-13/h10,12-13,15H,3,5-9H2,1-2,4H3,(H,21,22)
InChIKeyLODRTVOTWLLPNV-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid (CID 156522987) is 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid is C=C1CC(C)CC(CCC(=O)OC(C(C)C)C(F)(F)C(=O)O)C1.
What is the InChIKey of 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid?
The InChIKey is LODRTVOTWLLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O4/c1-10(2)15(17(18,19)16(21)22)23-14(20)6-5-13-8-11(3)7-12(4)9-13/h10,12-13,15H,3,5-9H2,1-2,4H3,(H,21,22).
What are the key properties of 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid?
2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid has a molecular weight of 332.39 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxy]pentanoic acid is sourced from PubChem (CID 156522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).