methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate

C31H44N2O4 — CID 129225516

IUPACmethyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate
SMILESCNCCCOc1ccc(C(=C(CCC(=O)OC)C2CCCC2)c2ccc(OCCCNC)cc2)cc1
InChIInChI=1S/C31H44N2O4/c1-32-20-6-22-36-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)37-23-7-21-33-2)29(18-19-30(34)35-3)24-8-4-5-9-24/h10-17,24,32-33H,4-9,18-23H2,1-3H3
InChIKeyYZTUHAMDAOTPOS-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.61
Rot. Bonds16

About methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate

methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate (PubChem CID 129225516) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate
PubChem CID129225516
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Namemethyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate
SMILESCNCCCOc1ccc(C(=C(CCC(=O)OC)C2CCCC2)c2ccc(OCCCNC)cc2)cc1
InChIInChI=1S/C31H44N2O4/c1-32-20-6-22-36-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)37-23-7-21-33-2)29(18-19-30(34)35-3)24-8-4-5-9-24/h10-17,24,32-33H,4-9,18-23H2,1-3H3
InChIKeyYZTUHAMDAOTPOS-UHFFFAOYSA-N
XLogP5.61
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate?
The IUPAC name of methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate (CID 129225516) is methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate.
What is the SMILES notation for methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate?
The canonical SMILES for methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate is CNCCCOc1ccc(C(=C(CCC(=O)OC)C2CCCC2)c2ccc(OCCCNC)cc2)cc1.
What is the InChIKey of methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate?
The InChIKey is YZTUHAMDAOTPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-32-20-6-22-36-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)37-23-7-21-33-2)29(18-19-30(34)35-3)24-8-4-5-9-24/h10-17,24,32-33H,4-9,18-23H2,1-3H3.
What are the key properties of methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate?
methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate has a molecular weight of 508.70 g/mol, XLogP of 5.61, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentyl-5,5-bis[4-[3-(methylamino)propoxy]phenyl]pent-4-enoate is sourced from PubChem (CID 129225516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).