dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

C18H26O4 — CID 102255095

IUPACdimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCCCCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C18H26O4/c1-4-5-6-7-13-8-9-14-11-18(16(19)21-2,17(20)22-3)12-15(14)10-13/h10H,4-9,11-12H2,1-3H3
InChIKeySXYMAXGJVJHQKN-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.71
Rot. Bonds6

About dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 102255095) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID102255095
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCCCCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C18H26O4/c1-4-5-6-7-13-8-9-14-11-18(16(19)21-2,17(20)22-3)12-15(14)10-13/h10H,4-9,11-12H2,1-3H3
InChIKeySXYMAXGJVJHQKN-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (CID 102255095) is dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is CCCCCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is SXYMAXGJVJHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-7-13-8-9-14-11-18(16(19)21-2,17(20)22-3)12-15(14)10-13/h10H,4-9,11-12H2,1-3H3.
What are the key properties of dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-pentyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102255095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).