7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C14H18O4 — CID 46779159

IUPAC7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)OC(=O)C1C2C=CC(C3CC23)C1C(=O)O
InChIInChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16)
InChIKeyMRYDRSPUGRYMMW-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.71
Rot. Bonds3

About 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 46779159) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID46779159
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)OC(=O)C1C2C=CC(C3CC23)C1C(=O)O
InChIInChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16)
InChIKeyMRYDRSPUGRYMMW-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.71
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 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 46779159) is 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(C)OC(=O)C1C2C=CC(C3CC23)C1C(=O)O.
What is the InChIKey of 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is MRYDRSPUGRYMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16).
What are the key properties of 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 46779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).