buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene

C39H58N2O2 — CID 143134300

IUPACbuta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC/C=C\C(=C/C=C/C1(c2ccccc2)CCCCC1)OCc1ccccc1.C=C(CC)OC.C=CC=C.CC.[H]/N=C(\C)N
InChIInChI=1S/C26H30O.C5H10O.C4H6.C2H6N2.C2H6/c1-2-13-25(27-22-23-14-6-3-7-15-23)18-12-21-26(19-10-5-11-20-26)24-16-8-4-9-17-24;1-4-5(2)6-3;1-3-4-2;1-2(3)4;1-2/h2-4,6-9,12-18,21H,5,10-11,19-20,22H2,1H3;2,4H2,1,3H3;3-4H,1-2H2;1H3,(H3,3,4);1-2H3/b13-2-,21-12+,25-18+;;;;
InChIKeyCFNKHMBZXPSPFH-GSXKDJSKSA-N
MW586.91 g/mol
LogP11.00
Rot. Bonds10

About buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene

buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene (PubChem CID 143134300) has the molecular formula C39H58N2O2 and a molecular weight of 586.91 g/mol. Its IUPAC name is buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene
PubChem CID143134300
Molecular FormulaC39H58N2O2
Molecular Weight586.91 g/mol
Exact Mass586.45
IUPAC Namebuta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC/C=C\C(=C/C=C/C1(c2ccccc2)CCCCC1)OCc1ccccc1.C=C(CC)OC.C=CC=C.CC.[H]/N=C(\C)N
InChIInChI=1S/C26H30O.C5H10O.C4H6.C2H6N2.C2H6/c1-2-13-25(27-22-23-14-6-3-7-15-23)18-12-21-26(19-10-5-11-20-26)24-16-8-4-9-17-24;1-4-5(2)6-3;1-3-4-2;1-2(3)4;1-2/h2-4,6-9,12-18,21H,5,10-11,19-20,22H2,1H3;2,4H2,1,3H3;3-4H,1-2H2;1H3,(H3,3,4);1-2H3/b13-2-,21-12+,25-18+;;;;
InChIKeyCFNKHMBZXPSPFH-GSXKDJSKSA-N
XLogP11.00
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-[(1E,3E,5Z)-4-[(2E)-2-ethylidene-4-methylpent-3-enoxy]hepta-1,3,5-trienyl]cyclohexyl]benzene
CID 143134326
ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal
CID 142817556
1-(1-phenylmethoxyethenyl)cyclohexan-1-amine;propane
CID 143504633
[1-[(E)-2-methoxyethenyl]cyclohexyl]benzene
CID 10262772
[(3E)-2-phenylmethoxypenta-1,3-dien-3-yl]oxymethylbenzene
CID 134286025
methoxy(phenylmethoxy)methanimine
CID 20535619
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
CID 143914934
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium
CID 22895712
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
(E)-N-[(1-phenylcyclobutyl)methyl]but-2-enamide
CID 110477964
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene?
The IUPAC name of buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene (CID 143134300) is buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene.
What is the SMILES notation for buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene?
The canonical SMILES for buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene is C/C=C\C(=C/C=C/C1(c2ccccc2)CCCCC1)OCc1ccccc1.C=C(CC)OC.C=CC=C.CC.[H]/N=C(\C)N.
What is the InChIKey of buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene?
The InChIKey is CFNKHMBZXPSPFH-GSXKDJSKSA-N. The full InChI is InChI=1S/C26H30O.C5H10O.C4H6.C2H6N2.C2H6/c1-2-13-25(27-22-23-14-6-3-7-15-23)18-12-21-26(19-10-5-11-20-26)24-16-8-4-9-17-24;1-4-5(2)6-3;1-3-4-2;1-2(3)4;1-2/h2-4,6-9,12-18,21H,5,10-11,19-20,22H2,1H3;2,4H2,1,3H3;3-4H,1-2H2;1H3,(H3,3,4);1-2H3/b13-2-,21-12+,25-18+;;;;.
What are the key properties of buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene?
buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene has a molecular weight of 586.91 g/mol, XLogP of 11.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;ethanimidamide;2-methoxybut-1-ene;[(1E,3E,5Z)-1-(1-phenylcyclohexyl)hepta-1,3,5-trien-4-yl]oxymethylbenzene is sourced from PubChem (CID 143134300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).