2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate

C18H28O4 — CID 147597157

IUPAC2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C12CC3CC(C)CC1(C3)C2
InChIInChI=1S/C18H28O4/c1-4-13(3)15(19)21-5-6-22-16(20)18-10-14-7-12(2)8-17(18,9-14)11-18/h12-14H,4-11H2,1-3H3
InChIKeyFZKIYWHWMQHTNI-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.34
Rot. Bonds6

About 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate

2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate (PubChem CID 147597157) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate
PubChem CID147597157
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C12CC3CC(C)CC1(C3)C2
InChIInChI=1S/C18H28O4/c1-4-13(3)15(19)21-5-6-22-16(20)18-10-14-7-12(2)8-17(18,9-14)11-18/h12-14H,4-11H2,1-3H3
InChIKeyFZKIYWHWMQHTNI-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
propyl (2R)-2-methylbutanoate
CID 86306230
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate
CID 118906641
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90943534
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate?
The IUPAC name of 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate (CID 147597157) is 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate.
What is the SMILES notation for 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate?
The canonical SMILES for 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate is CCC(C)C(=O)OCCOC(=O)C12CC3CC(C)CC1(C3)C2.
What is the InChIKey of 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate?
The InChIKey is FZKIYWHWMQHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-13(3)15(19)21-5-6-22-16(20)18-10-14-7-12(2)8-17(18,9-14)11-18/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate?
2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyloxy)ethyl 7-methyltricyclo[3.3.1.01,3]nonane-3-carboxylate is sourced from PubChem (CID 147597157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).