methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate

C26H41NO6 — CID 130187796

IUPACmethyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
SMILESCOC(=O)CCCCCCCN(CCCCc1cccc(C(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41NO6/c1-26(2,3)33-25(30)27(18-11-8-6-7-9-17-23(28)31-4)19-12-10-14-21-15-13-16-22(20-21)24(29)32-5/h13,15-16,20H,6-12,14,17-19H2,1-5H3
InChIKeySWKLCQPCXTXMES-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.55
Rot. Bonds14

About methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate

methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate (PubChem CID 130187796) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
PubChem CID130187796
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Namemethyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
SMILESCOC(=O)CCCCCCCN(CCCCc1cccc(C(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H41NO6/c1-26(2,3)33-25(30)27(18-11-8-6-7-9-17-23(28)31-4)19-12-10-14-21-15-13-16-22(20-21)24(29)32-5/h13,15-16,20H,6-12,14,17-19H2,1-5H3
InChIKeySWKLCQPCXTXMES-UHFFFAOYSA-N
XLogP5.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate with MolForge

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Related Compounds

tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
methyl 3-(5-oxopentyl)benzoate
CID 13244315
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
CID 168915325
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The IUPAC name of methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate (CID 130187796) is methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The canonical SMILES for methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate is COC(=O)CCCCCCCN(CCCCc1cccc(C(=O)OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The InChIKey is SWKLCQPCXTXMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO6/c1-26(2,3)33-25(30)27(18-11-8-6-7-9-17-23(28)31-4)19-12-10-14-21-15-13-16-22(20-21)24(29)32-5/h13,15-16,20H,6-12,14,17-19H2,1-5H3.
What are the key properties of methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate has a molecular weight of 463.62 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate is sourced from PubChem (CID 130187796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).