methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate

C25H42O5 — CID 137383316

IUPACmethyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCCC(=O)CCCCCC2(C(=O)OC)CCCC2)CCCC1
InChIInChI=1S/C25H42O5/c1-29-22(27)24(17-9-10-18-24)15-7-3-5-13-21(26)14-6-4-8-16-25(23(28)30-2)19-11-12-20-25/h3-20H2,1-2H3
InChIKeyDMOGUJFBWMBJNS-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.92
Rot. Bonds14

About methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate

methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate (PubChem CID 137383316) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
PubChem CID137383316
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namemethyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCCC(=O)CCCCCC2(C(=O)OC)CCCC2)CCCC1
InChIInChI=1S/C25H42O5/c1-29-22(27)24(17-9-10-18-24)15-7-3-5-13-21(26)14-6-4-8-16-25(23(28)30-2)19-11-12-20-25/h3-20H2,1-2H3
InChIKeyDMOGUJFBWMBJNS-UHFFFAOYSA-N
XLogP5.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate (CID 137383316) is methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate is COC(=O)C1(CCCCCC(=O)CCCCCC2(C(=O)OC)CCCC2)CCCC1.
What is the InChIKey of methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate?
The InChIKey is DMOGUJFBWMBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-29-22(27)24(17-9-10-18-24)15-7-3-5-13-21(26)14-6-4-8-16-25(23(28)30-2)19-11-12-20-25/h3-20H2,1-2H3.
What are the key properties of methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate?
methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 137383316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).