butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine

C43H87NO2 — CID 172566812

IUPACbutane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine
SMILESC=C(CCCCCCCC)/C(=C/CCC)CC.CC.CCCC.CCCCCCCCCC(=O)CC(OC)C1CCCCC1.[H]N=C
InChIInChI=1S/C19H36O2.C17H32.C4H10.C2H6.CH3N/c1-3-4-5-6-7-8-12-15-18(20)16-19(21-2)17-13-10-9-11-14-17;1-5-8-10-11-12-13-14-16(4)17(7-3)15-9-6-2;1-3-4-2;2*1-2/h17,19H,3-16H2,1-2H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;1-2H3;2H,1H2/b;17-15+;;;
InChIKeyXUGYPVZCKVJTCQ-XYWNIDOOSA-N
MW650.17 g/mol
LogP15.21
Rot. Bonds24

About butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine

butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine (PubChem CID 172566812) has the molecular formula C43H87NO2 and a molecular weight of 650.17 g/mol. Its IUPAC name is butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine.

Molecular Properties

Compound Namebutane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine
PubChem CID172566812
Molecular FormulaC43H87NO2
Molecular Weight650.17 g/mol
Exact Mass649.67
IUPAC Namebutane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine
SMILESC=C(CCCCCCCC)/C(=C/CCC)CC.CC.CCCC.CCCCCCCCCC(=O)CC(OC)C1CCCCC1.[H]N=C
InChIInChI=1S/C19H36O2.C17H32.C4H10.C2H6.CH3N/c1-3-4-5-6-7-8-12-15-18(20)16-19(21-2)17-13-10-9-11-14-17;1-5-8-10-11-12-13-14-16(4)17(7-3)15-9-6-2;1-3-4-2;2*1-2/h17,19H,3-16H2,1-2H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;1-2H3;2H,1H2/b;17-15+;;;
InChIKeyXUGYPVZCKVJTCQ-XYWNIDOOSA-N
XLogP15.21
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyclohexylprop-2-enoate;methyl 2-methylideneicosanoate
CID 174928874
1-cyclohexyl-2-methylidenedodecan-1-ol
CID 101237279
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
1-cyclopropyl-2-methylidenepentadecan-1-one
CID 67378956
methyl 2-(cyclohexylcarbamoyloxymethyl)-4-oxotridecanoate
CID 123790209
1-cyclopropyl-1-methoxytetradecan-2-one
CID 116708948
dicyclohexylmethylsilyl hexanoate
CID 150527501
1-cyclohexylnonan-2-one
CID 22768059
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
ethane;ethene;(E)-5-ethyl-6-N-methyltetradec-4-ene-6,7-diimine;hept-1-ene;propan-2-ylcyclobutane
CID 172567514

Frequently Asked Questions

What is the IUPAC name of butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine?
The IUPAC name of butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine (CID 172566812) is butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine.
What is the SMILES notation for butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine?
The canonical SMILES for butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine is C=C(CCCCCCCC)/C(=C/CCC)CC.CC.CCCC.CCCCCCCCCC(=O)CC(OC)C1CCCCC1.[H]N=C.
What is the InChIKey of butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine?
The InChIKey is XUGYPVZCKVJTCQ-XYWNIDOOSA-N. The full InChI is InChI=1S/C19H36O2.C17H32.C4H10.C2H6.CH3N/c1-3-4-5-6-7-8-12-15-18(20)16-19(21-2)17-13-10-9-11-14-17;1-5-8-10-11-12-13-14-16(4)17(7-3)15-9-6-2;1-3-4-2;2*1-2/h17,19H,3-16H2,1-2H3;15H,4-14H2,1-3H3;3-4H2,1-2H3;1-2H3;2H,1H2/b;17-15+;;;.
What are the key properties of butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine?
butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine has a molecular weight of 650.17 g/mol, XLogP of 15.21, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-cyclohexyl-1-methoxydodecan-3-one;ethane;(E)-5-ethyl-6-methylidenetetradec-4-ene;methanimine is sourced from PubChem (CID 172566812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).