butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal

C60H83NO8S — CID 145123336

IUPACbutane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal
SMILESC=C(CCC)Sc1ccccc1CCC.C=C/C(OCCCOc1ccc(C=C)cc1)=C(\C)CC.C=CC=O.CCCC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCOC)cc2)ccc1OC
InChIInChI=1S/C21H25NO5.C18H24O2.C14H20S.C4H10.C3H4O/c1-24-11-3-12-26-19-7-5-17(6-8-19)21(23)27-13-10-16-4-9-20(25-2)18(14-16)15-22;1-5-15(4)18(7-3)20-14-8-13-19-17-11-9-16(6-2)10-12-17;1-4-8-12(3)15-14-11-7-6-10-13(14)9-5-2;1-3-4-2;1-2-3-4/h4-9,14-15,22H,3,10-13H2,1-2H3;6-7,9-12H,2-3,5,8,13-14H2,1,4H3;6-7,10-11H,3-5,8-9H2,1-2H3;3-4H2,1-2H3;2-3H,1H2/b22-15+;18-15-;;;
InChIKeyLQIYZLNJVBTMHW-YSQSEGIFSA-N
MW978.39 g/mol
LogP15.72
Rot. Bonds28

About butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal

butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal (PubChem CID 145123336) has the molecular formula C60H83NO8S and a molecular weight of 978.39 g/mol. Its IUPAC name is butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal.

Molecular Properties

Compound Namebutane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal
PubChem CID145123336
Molecular FormulaC60H83NO8S
Molecular Weight978.39 g/mol
Exact Mass977.58
IUPAC Namebutane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal
SMILESC=C(CCC)Sc1ccccc1CCC.C=C/C(OCCCOc1ccc(C=C)cc1)=C(\C)CC.C=CC=O.CCCC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCOC)cc2)ccc1OC
InChIInChI=1S/C21H25NO5.C18H24O2.C14H20S.C4H10.C3H4O/c1-24-11-3-12-26-19-7-5-17(6-8-19)21(23)27-13-10-16-4-9-20(25-2)18(14-16)15-22;1-5-15(4)18(7-3)20-14-8-13-19-17-11-9-16(6-2)10-12-17;1-4-8-12(3)15-14-11-7-6-10-13(14)9-5-2;1-3-4-2;1-2-3-4/h4-9,14-15,22H,3,10-13H2,1-2H3;6-7,9-12H,2-3,5,8,13-14H2,1,4H3;6-7,10-11H,3-5,8-9H2,1-2H3;3-4H2,1-2H3;2-3H,1H2/b22-15+;18-15-;;;
InChIKeyLQIYZLNJVBTMHW-YSQSEGIFSA-N
XLogP15.72
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.39
LogP ≤ 515.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal with MolForge

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Related Compounds

1-but-1-en-2-ylsulfanyl-2-propylbenzene;cyclobutane;ethane;6-(4-ethenylphenoxy)hexyl prop-2-enoate;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123261
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal
CID 143264261
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl] prop-2-enoate;formaldehyde;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(4-methoxy-2,4-dimethylpentan-2-yl)oxybenzoate;4-naphthalen-2-yl-1,3-thiazol-2-amine;prop-2-enal
CID 142364118
[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 145121847
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene
CID 145123297
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750

Frequently Asked Questions

What is the IUPAC name of butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal?
The IUPAC name of butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal (CID 145123336) is butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal.
What is the SMILES notation for butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal?
The canonical SMILES for butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal is C=C(CCC)Sc1ccccc1CCC.C=C/C(OCCCOc1ccc(C=C)cc1)=C(\C)CC.C=CC=O.CCCC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCOC)cc2)ccc1OC.
What is the InChIKey of butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal?
The InChIKey is LQIYZLNJVBTMHW-YSQSEGIFSA-N. The full InChI is InChI=1S/C21H25NO5.C18H24O2.C14H20S.C4H10.C3H4O/c1-24-11-3-12-26-19-7-5-17(6-8-19)21(23)27-13-10-16-4-9-20(25-2)18(14-16)15-22;1-5-15(4)18(7-3)20-14-8-13-19-17-11-9-16(6-2)10-12-17;1-4-8-12(3)15-14-11-7-6-10-13(14)9-5-2;1-3-4-2;1-2-3-4/h4-9,14-15,22H,3,10-13H2,1-2H3;6-7,9-12H,2-3,5,8,13-14H2,1,4H3;6-7,10-11H,3-5,8-9H2,1-2H3;3-4H2,1-2H3;2-3H,1H2/b22-15+;18-15-;;;.
What are the key properties of butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal?
butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal has a molecular weight of 978.39 g/mol, XLogP of 15.72, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal is sourced from PubChem (CID 145123336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).