2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate

C14H14O4-2 — CID 22214674

IUPAC2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
SMILESO=C([O-])CC1C2C=CC1C1C=CC2C1CC(=O)[O-]
InChIInChI=1S/C14H16O4/c15-13(16)5-11-7-1-2-8(11)10-4-3-9(7)12(10)6-14(17)18/h1-4,7-12H,5-6H2,(H,15,16)(H,17,18)/p-2
InChIKeyLKGZZIXGFWFLEN-UHFFFAOYSA-L
MW246.26 g/mol
LogP-0.88
Rot. Bonds4

About 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate

2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate (PubChem CID 22214674) has the molecular formula C14H14O4-2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate.

Molecular Properties

Compound Name2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
PubChem CID22214674
Molecular FormulaC14H14O4-2
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
SMILESO=C([O-])CC1C2C=CC1C1C=CC2C1CC(=O)[O-]
InChIInChI=1S/C14H16O4/c15-13(16)5-11-7-1-2-8(11)10-4-3-9(7)12(10)6-14(17)18/h1-4,7-12H,5-6H2,(H,15,16)(H,17,18)/p-2
InChIKeyLKGZZIXGFWFLEN-UHFFFAOYSA-L
XLogP-0.88
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23695361
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beryllium bis(2-chloroacetate)
CID 146405283
bis(butanedioate);osmium(4+)
CID 159559487
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 78442606
sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate
CID 23669706
copper;zinc;bis(butanedioate)
CID 159835693
2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
CID 122706594
tris(2-chloroacetate);iron(3+)
CID 54761770
azanium;lithium;butanedioate
CID 18352245

Frequently Asked Questions

What is the IUPAC name of 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate?
The IUPAC name of 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate (CID 22214674) is 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate.
What is the SMILES notation for 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate?
The canonical SMILES for 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate is O=C([O-])CC1C2C=CC1C1C=CC2C1CC(=O)[O-].
What is the InChIKey of 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate?
The InChIKey is LKGZZIXGFWFLEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H16O4/c15-13(16)5-11-7-1-2-8(11)10-4-3-9(7)12(10)6-14(17)18/h1-4,7-12H,5-6H2,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate?
2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate has a molecular weight of 246.26 g/mol, XLogP of -0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate is sourced from PubChem (CID 22214674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).