methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol

C41H80N4O6 — CID 159681227

IUPACmethane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol
SMILESC.C=C(O)C1(NCC(C)C)CC1.C=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO.2C10H19NO2.C9H17NO.CH4/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;2*1-7(2)11-9-5-3-8(4-6-9)10(12)13;1-7(2)6-10-9(4-5-9)8(3)11;/h8,10-13H,3-7H2,1-2H3;2*7-9,11H,3-6H2,1-2H3,(H,12,13);7,10-11H,3-6H2,1-2H3;1H4
InChIKeyMVFOCMOHTFKROP-UHFFFAOYSA-N
MW725.11 g/mol
LogP8.34
Rot. Bonds13

About methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol

methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol (PubChem CID 159681227) has the molecular formula C41H80N4O6 and a molecular weight of 725.11 g/mol. Its IUPAC name is methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol.

Molecular Properties

Compound Namemethane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol
PubChem CID159681227
Molecular FormulaC41H80N4O6
Molecular Weight725.11 g/mol
Exact Mass724.61
IUPAC Namemethane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol
SMILESC.C=C(O)C1(NCC(C)C)CC1.C=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO.2C10H19NO2.C9H17NO.CH4/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;2*1-7(2)11-9-5-3-8(4-6-9)10(12)13;1-7(2)6-10-9(4-5-9)8(3)11;/h8,10-13H,3-7H2,1-2H3;2*7-9,11H,3-6H2,1-2H3,(H,12,13);7,10-11H,3-6H2,1-2H3;1H4
InChIKeyMVFOCMOHTFKROP-UHFFFAOYSA-N
XLogP8.34
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.11
LogP ≤ 58.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The IUPAC name of methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol (CID 159681227) is methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol.
What is the SMILES notation for methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The canonical SMILES for methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol is C.C=C(O)C1(NCC(C)C)CC1.C=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The InChIKey is MVFOCMOHTFKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.2C10H19NO2.C9H17NO.CH4/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;2*1-7(2)11-9-5-3-8(4-6-9)10(12)13;1-7(2)6-10-9(4-5-9)8(3)11;/h8,10-13H,3-7H2,1-2H3;2*7-9,11H,3-6H2,1-2H3,(H,12,13);7,10-11H,3-6H2,1-2H3;1H4.
What are the key properties of methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol has a molecular weight of 725.11 g/mol, XLogP of 8.34, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol is sourced from PubChem (CID 159681227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).