methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate

C26H43NO5 — CID 168800340

IUPACmethyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(C)CCN(C)C(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C26H43NO5/c1-18(2)25(29)32-17-15-19(3)14-16-27(4)24(28)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(30)31-5/h19-23H,1,6-17H2,2-5H3
InChIKeyMALCMZRMYMUPBD-UHFFFAOYSA-N
MW449.63 g/mol
LogP4.77
Rot. Bonds10

About methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate

methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 168800340) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate
PubChem CID168800340
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Namemethyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(C)CCN(C)C(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C26H43NO5/c1-18(2)25(29)32-17-15-19(3)14-16-27(4)24(28)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(30)31-5/h19-23H,1,6-17H2,2-5H3
InChIKeyMALCMZRMYMUPBD-UHFFFAOYSA-N
XLogP4.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 155644210
4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495995
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
[4-(dimethylamino)-3-methylbutyl] 2-methylprop-2-enoate
CID 170780631
bis[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] cyclohexane-1,4-dicarboxylate
CID 101466549
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 158768076
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
4-hydroxy-N-methyl-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 115150844
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate (CID 168800340) is methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate is C=C(C)C(=O)OCCC(C)CCN(C)C(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1.
What is the InChIKey of methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is MALCMZRMYMUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-18(2)25(29)32-17-15-19(3)14-16-27(4)24(28)22-10-6-20(7-11-22)21-8-12-23(13-9-21)26(30)31-5/h19-23H,1,6-17H2,2-5H3.
What are the key properties of methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate?
methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 449.63 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168800340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).