methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate

C25H40O6 — CID 155644210

IUPACmethyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(C)CCOC(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C25H40O6/c1-17(2)23(26)30-15-13-18(3)14-16-31-25(28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)24(27)29-4/h18-22H,1,5-16H2,2-4H3
InChIKeyPFMROXXKGCRHJL-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.85
Rot. Bonds10

About methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate

methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate (PubChem CID 155644210) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate
PubChem CID155644210
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Namemethyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(C)CCOC(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1
InChIInChI=1S/C25H40O6/c1-17(2)23(26)30-15-13-18(3)14-16-31-25(28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)24(27)29-4/h18-22H,1,5-16H2,2-4H3
InChIKeyPFMROXXKGCRHJL-UHFFFAOYSA-N
XLogP4.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[methyl-[3-methyl-5-(2-methylprop-2-enoyloxy)pentyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylate
CID 168800340
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
bis[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] cyclohexane-1,4-dicarboxylate
CID 101466549
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
[4-(dimethylamino)-3-methylbutyl] 2-methylprop-2-enoate
CID 170780631
ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate
CID 143374453
[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
4-methylpentyl cyclopropanecarboxylate
CID 550148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate (CID 155644210) is methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate is C=C(C)C(=O)OCCC(C)CCOC(=O)C1CCC(C2CCC(C(=O)OC)CC2)CC1.
What is the InChIKey of methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is PFMROXXKGCRHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6/c1-17(2)23(26)30-15-13-18(3)14-16-31-25(28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)24(27)29-4/h18-22H,1,5-16H2,2-4H3.
What are the key properties of methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate?
methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 436.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-methyl-5-(2-methylprop-2-enoyloxy)pentoxy]carbonylcyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155644210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).