2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid

C18H26F2O4 — CID 134285372

IUPAC2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C12CCC3CCC(CC3C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H26F2O4/c1-10(2)14(18(19,20)15(21)22)24-16(23)17-6-5-12-4-3-11(8-17)7-13(12)9-17/h10-14H,3-9H2,1-2H3,(H,21,22)
InChIKeyDNWSMPLPDMKWAD-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.88
Rot. Bonds5

About 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid

2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid (PubChem CID 134285372) has the molecular formula C18H26F2O4 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
PubChem CID134285372
Molecular FormulaC18H26F2O4
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C12CCC3CCC(CC3C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H26F2O4/c1-10(2)14(18(19,20)15(21)22)24-16(23)17-6-5-12-4-3-11(8-17)7-13(12)9-17/h10-14H,3-9H2,1-2H3,(H,21,22)
InChIKeyDNWSMPLPDMKWAD-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,4aS,7S,8S,8aS)-3,3-difluoro-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 57055690
(1,1,1-Trifluoro-2-methylbutan-2-yl) 2-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.2]octane-2-carboxylate
CID 60034464
Ethyl 2,2-difluoro-3-hydroxy-3-(4'-propyl-[1,1'-bi(cyclohexane)]-4-yl)propanoate
CID 68010878
[1-(Difluoromethoxy)-4-methyl-1-oxopentan-3-yl] adamantane-1-carboxylate
CID 117966656
(2,2-Difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) adamantane-1-carboxylate
CID 117966657
Ethyl 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropionate
CID 117966659
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
CID 117966801
2,2-Difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-5-methylhexanoic acid
CID 117970263
2,2-Difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoic acid
CID 117970264
3-(2-Adamantyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoic acid
CID 117970265
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-5-methylhexanoic acid
CID 117970268
3-[2-(1-Adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoic acid
CID 117970274

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid (CID 134285372) is 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid is CC(C)C(OC(=O)C12CCC3CCC(CC3C1)C2)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid?
The InChIKey is DNWSMPLPDMKWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O4/c1-10(2)14(18(19,20)15(21)22)24-16(23)17-6-5-12-4-3-11(8-17)7-13(12)9-17/h10-14H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid?
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid has a molecular weight of 344.40 g/mol, XLogP of 3.88, 5 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-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid is sourced from PubChem (CID 134285372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).