[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate

C18H26N2O2 — CID 163978994

IUPAC[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(c2cc(N)cc(N)c2)CCC1
InChIInChI=1S/C18H26N2O2/c1-12(2)18(21)22-17-7-3-5-13(6-4-8-17)14-9-15(19)11-16(20)10-14/h9-11,13,17H,1,3-8,19-20H2,2H3
InChIKeySWRWUGALBUNREZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.78
Rot. Bonds3

About [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate

[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate (PubChem CID 163978994) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate
PubChem CID163978994
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(c2cc(N)cc(N)c2)CCC1
InChIInChI=1S/C18H26N2O2/c1-12(2)18(21)22-17-7-3-5-13(6-4-8-17)14-9-15(19)11-16(20)10-14/h9-11,13,17H,1,3-8,19-20H2,2H3
InChIKeySWRWUGALBUNREZ-UHFFFAOYSA-N
XLogP3.78
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
cyclobutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
CID 70467562
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
cyclohexyl 2-methylprop-2-enoate;2-methoxyethyl prop-2-enoate
CID 159401375
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
(3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
CID 118603756

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate (CID 163978994) is [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(c2cc(N)cc(N)c2)CCC1.
What is the InChIKey of [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate?
The InChIKey is SWRWUGALBUNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)18(21)22-17-7-3-5-13(6-4-8-17)14-9-15(19)11-16(20)10-14/h9-11,13,17H,1,3-8,19-20H2,2H3.
What are the key properties of [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate?
[5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate has a molecular weight of 302.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-diaminophenyl)cyclooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163978994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).