methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate

C22H30O4 — CID 129109210

IUPACmethyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate
SMILESCCCCCCc1cc2c(cc1OC1(C(=O)OC)CCCC1)C(=O)CC2
InChIInChI=1S/C22H30O4/c1-3-4-5-6-9-17-14-16-10-11-19(23)18(16)15-20(17)26-22(21(24)25-2)12-7-8-13-22/h14-15H,3-13H2,1-2H3
InChIKeyYXYQZQQNZRPJOC-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.80
Rot. Bonds8

About methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate

methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate (PubChem CID 129109210) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate
PubChem CID129109210
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate
SMILESCCCCCCc1cc2c(cc1OC1(C(=O)OC)CCCC1)C(=O)CC2
InChIInChI=1S/C22H30O4/c1-3-4-5-6-9-17-14-16-10-11-19(23)18(16)15-20(17)26-22(21(24)25-2)12-7-8-13-22/h14-15H,3-13H2,1-2H3
InChIKeyYXYQZQQNZRPJOC-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate (CID 129109210) is methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate is CCCCCCc1cc2c(cc1OC1(C(=O)OC)CCCC1)C(=O)CC2.
What is the InChIKey of methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate?
The InChIKey is YXYQZQQNZRPJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-4-5-6-9-17-14-16-10-11-19(23)18(16)15-20(17)26-22(21(24)25-2)12-7-8-13-22/h14-15H,3-13H2,1-2H3.
What are the key properties of methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate?
methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-hexyl-3-oxo-1,2-dihydroinden-5-yl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 129109210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).