6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid

C31H34O4 — CID 142079898

IUPAC6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
SMILESCCC1(C)CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)cc4c3OCO4)(C2)C1
InChIInChI=1S/C31H34O4/c1-4-30(3)15-20-9-19(2)14-31(16-20,17-30)26-12-25(13-27-28(26)35-18-34-27)23-6-5-22-11-24(29(32)33)8-7-21(22)10-23/h5-8,10-13,19-20H,4,9,14-18H2,1-3H3,(H,32,33)
InChIKeyUZUONUPDRQCWBG-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.82
Rot. Bonds4

About 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid

6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid (PubChem CID 142079898) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
PubChem CID142079898
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
SMILESCCC1(C)CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)cc4c3OCO4)(C2)C1
InChIInChI=1S/C31H34O4/c1-4-30(3)15-20-9-19(2)14-31(16-20,17-30)26-12-25(13-27-28(26)35-18-34-27)23-6-5-22-11-24(29(32)33)8-7-21(22)10-23/h5-8,10-13,19-20H,4,9,14-18H2,1-3H3,(H,32,33)
InChIKeyUZUONUPDRQCWBG-UHFFFAOYSA-N
XLogP7.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid (CID 142079898) is 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid is CCC1(C)CC2CC(C)CC(c3cc(-c4ccc5cc(C(=O)O)ccc5c4)cc4c3OCO4)(C2)C1.
What is the InChIKey of 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?
The InChIKey is UZUONUPDRQCWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-4-30(3)15-20-9-19(2)14-31(16-20,17-30)26-12-25(13-27-28(26)35-18-34-27)23-6-5-22-11-24(29(32)33)8-7-21(22)10-23/h5-8,10-13,19-20H,4,9,14-18H2,1-3H3,(H,32,33).
What are the key properties of 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?
6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid has a molecular weight of 470.61 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 142079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).