ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one

C16H31NO — CID 142284427

IUPACethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one
SMILESCC.CCC(=O)/C=C(/C)NCC1CCCC(C)C1
InChIInChI=1S/C14H25NO.C2H6/c1-4-14(16)9-12(3)15-10-13-7-5-6-11(2)8-13;1-2/h9,11,13,15H,4-8,10H2,1-3H3;1-2H3/b12-9-;
InChIKeyTYHRXICIOHTIJH-MWMYENNMSA-N
MW253.43 g/mol
LogP4.31
Rot. Bonds5

About ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one

ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one (PubChem CID 142284427) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one.

Molecular Properties

Compound Nameethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one
PubChem CID142284427
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one
SMILESCC.CCC(=O)/C=C(/C)NCC1CCCC(C)C1
InChIInChI=1S/C14H25NO.C2H6/c1-4-14(16)9-12(3)15-10-13-7-5-6-11(2)8-13;1-2/h9,11,13,15H,4-8,10H2,1-3H3;1-2H3/b12-9-;
InChIKeyTYHRXICIOHTIJH-MWMYENNMSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-(octylamino)cyclohex-2-en-1-one
CID 3448281
5,5-Dimethyl-3-i-butylamino-cyclohex-2-en-1-one
CID 144994
(E)-4-(2-ethylhexylamino)pent-3-en-2-one
CID 5355544
(3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12-dien-14-one
CID 24823214
3-[[2,2-Dimethyl-3-(2-methylpropyl)cyclopropyl]methylamino]cyclohex-2-en-1-one
CID 3730078
3-[(2-Ethylhexyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 5095009
3-(2-Ethylhexylamino)cyclohex-2-en-1-one
CID 71226356
3-(2-Ethylhexylamino)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139681315
(E)-6-cyclohexyl-5-(methylamino)hex-5-en-2-one
CID 141773214
ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one
CID 142284399
(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane
CID 144590797
(E)-5-(cyclohexylamino)-2,6-dimethylhept-4-en-3-one
CID 170678320

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one?
The IUPAC name of ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one (CID 142284427) is ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one.
What is the SMILES notation for ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one?
The canonical SMILES for ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one is CC.CCC(=O)/C=C(/C)NCC1CCCC(C)C1.
What is the InChIKey of ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one?
The InChIKey is TYHRXICIOHTIJH-MWMYENNMSA-N. The full InChI is InChI=1S/C14H25NO.C2H6/c1-4-14(16)9-12(3)15-10-13-7-5-6-11(2)8-13;1-2/h9,11,13,15H,4-8,10H2,1-3H3;1-2H3/b12-9-;.
What are the key properties of ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one?
ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one has a molecular weight of 253.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-5-[(3-methylcyclohexyl)methylamino]hex-4-en-3-one is sourced from PubChem (CID 142284427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).