acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane

C30H60N2O3 — CID 172930075

IUPACacetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane
SMILESC.C.C/C=N/O.CC#N.CC(C)(O)CCCC1=CCCCC1.CC(C)(O)CCCC1=CCCCC1
InChIInChI=1S/2C12H22O.C2H5NO.C2H3N.2CH4/c2*1-12(2,13)10-6-9-11-7-4-3-5-8-11;1-2-3-4;1-2-3;;/h2*7,13H,3-6,8-10H2,1-2H3;2,4H,1H3;1H3;2*1H4/b;;3-2+;;;
InChIKeyRSUUEWYPANMYJF-CUJREBMMSA-N
MW496.82 g/mol
LogP9.12
Rot. Bonds8

About acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane

acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane (PubChem CID 172930075) has the molecular formula C30H60N2O3 and a molecular weight of 496.82 g/mol. Its IUPAC name is acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane.

Molecular Properties

Compound Nameacetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane
PubChem CID172930075
Molecular FormulaC30H60N2O3
Molecular Weight496.82 g/mol
Exact Mass496.46
IUPAC Nameacetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane
SMILESC.C.C/C=N/O.CC#N.CC(C)(O)CCCC1=CCCCC1.CC(C)(O)CCCC1=CCCCC1
InChIInChI=1S/2C12H22O.C2H5NO.C2H3N.2CH4/c2*1-12(2,13)10-6-9-11-7-4-3-5-8-11;1-2-3-4;1-2-3;;/h2*7,13H,3-6,8-10H2,1-2H3;2,4H,1H3;1H3;2*1H4/b;;3-2+;;;
InChIKeyRSUUEWYPANMYJF-CUJREBMMSA-N
XLogP9.12
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane?
The IUPAC name of acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane (CID 172930075) is acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane.
What is the SMILES notation for acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane?
The canonical SMILES for acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane is C.C.C/C=N/O.CC#N.CC(C)(O)CCCC1=CCCCC1.CC(C)(O)CCCC1=CCCCC1.
What is the InChIKey of acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane?
The InChIKey is RSUUEWYPANMYJF-CUJREBMMSA-N. The full InChI is InChI=1S/2C12H22O.C2H5NO.C2H3N.2CH4/c2*1-12(2,13)10-6-9-11-7-4-3-5-8-11;1-2-3-4;1-2-3;;/h2*7,13H,3-6,8-10H2,1-2H3;2,4H,1H3;1H3;2*1H4/b;;3-2+;;;.
What are the key properties of acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane?
acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane has a molecular weight of 496.82 g/mol, XLogP of 9.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(5-(cyclohexen-1-yl)-2-methylpentan-2-ol);(NE)-N-ethylidenehydroxylamine;methane is sourced from PubChem (CID 172930075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).