methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate

C22H36O4 — CID 142000663

IUPACmethyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
SMILESC=C(CCC1CCC(C(=O)OC)CC1)CCC1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36O4/c1-16(4-6-17-8-12-19(13-9-17)21(23)25-2)5-7-18-10-14-20(15-11-18)22(24)26-3/h17-20H,1,4-15H2,2-3H3
InChIKeyCMEIFZHXCWBTHB-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.06
Rot. Bonds8

About methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate

methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate (PubChem CID 142000663) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
PubChem CID142000663
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
SMILESC=C(CCC1CCC(C(=O)OC)CC1)CCC1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H36O4/c1-16(4-6-17-8-12-19(13-9-17)21(23)25-2)5-7-18-10-14-20(15-11-18)22(24)26-3/h17-20H,1,4-15H2,2-3H3
InChIKeyCMEIFZHXCWBTHB-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
CID 18979612
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl cyclobutanecarboxylate;hydrate
CID 175300594
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate (CID 142000663) is methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate is C=C(CCC1CCC(C(=O)OC)CC1)CCC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate?
The InChIKey is CMEIFZHXCWBTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-16(4-6-17-8-12-19(13-9-17)21(23)25-2)5-7-18-10-14-20(15-11-18)22(24)26-3/h17-20H,1,4-15H2,2-3H3.
What are the key properties of methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate?
methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).