4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane

C47H80ClNO — CID 168972774

IUPAC4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane
SMILESC/C=C\C(=C/C=C(\C)CC)C(C)/C(C)=C(\CCCC)c1cc(Cl)ccc1CCC.C=C(C)C.CC/C=C(C)/N=C(\C)CC.CCCOCCC
InChIInChI=1S/C28H41Cl.C9H17N.C6H14O.C4H8/c1-8-12-15-27(28-20-26(29)19-18-25(28)14-10-3)23(7)22(6)24(13-9-2)17-16-21(5)11-4;1-5-7-9(4)10-8(3)6-2;1-3-5-7-6-4-2;1-4(2)3/h9,13,16-20,22H,8,10-12,14-15H2,1-7H3;7H,5-6H2,1-4H3;3-6H2,1-2H3;1H2,2-3H3/b13-9-,21-16+,24-17+,27-23+;9-7+,10-8+;;
InChIKeyZVVGZTJSGDDXOF-RMLHOXDGSA-N
MW710.62 g/mol
LogP16.33
Rot. Bonds18

About 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane

4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane (PubChem CID 168972774) has the molecular formula C47H80ClNO and a molecular weight of 710.62 g/mol. Its IUPAC name is 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane.

Molecular Properties

Compound Name4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane
PubChem CID168972774
Molecular FormulaC47H80ClNO
Molecular Weight710.62 g/mol
Exact Mass709.59
IUPAC Name4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane
SMILESC/C=C\C(=C/C=C(\C)CC)C(C)/C(C)=C(\CCCC)c1cc(Cl)ccc1CCC.C=C(C)C.CC/C=C(C)/N=C(\C)CC.CCCOCCC
InChIInChI=1S/C28H41Cl.C9H17N.C6H14O.C4H8/c1-8-12-15-27(28-20-26(29)19-18-25(28)14-10-3)23(7)22(6)24(13-9-2)17-16-21(5)11-4;1-5-7-9(4)10-8(3)6-2;1-3-5-7-6-4-2;1-4(2)3/h9,13,16-20,22H,8,10-12,14-15H2,1-7H3;7H,5-6H2,1-4H3;3-6H2,1-2H3;1H2,2-3H3/b13-9-,21-16+,24-17+,27-23+;9-7+,10-8+;;
InChIKeyZVVGZTJSGDDXOF-RMLHOXDGSA-N
XLogP16.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.62
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane with MolForge

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Related Compounds

bis(2-methylbut-1-ene);5-methyl-3-pentyl-2-[(E)-3-[(Z)-prop-1-enyl]hept-3-en-2-yl]-1H-indole;N-[(Z)-pent-2-en-2-yl]pentan-2-imine;bis(1-propoxypropane)
CID 168972780
3-butyl-5-chloro-2-[1-(2,3-difluoro-4-methylphenyl)ethyl]-1H-indole;N-[(E)-pent-2-en-2-yl]butan-2-imine;3,3,3-trifluoro-2-methylprop-1-ene
CID 168972421
3-butyl-5-chloro-4-fluoro-2-[(3E,5E)-6-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-1H-indole;ethane;(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972560
3-butyl-2-[(Z,3E)-3-butylidene-6-methylideneoct-4-en-2-yl]-5-chloro-1H-indole;(Z)-2-methylidene-4-(pentan-2-ylideneamino)but-3-enenitrile;1-propoxypropane
CID 168972791
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
1-chloro-4-ethyl-2-fluoro-5-[(E)-3-methyl-2-(4-methylphenyl)oct-3-en-4-yl]benzene
CID 168972409
N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine
CID 126666989
4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol
CID 153337592
3-butyl-5-chloro-2-[1-(4-ethyl-2-fluorophenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972695
5-chloro-N-methyl-2-propylbenzamide
CID 142083181
2-[(2,4-dichlorophenyl)methoxy]-N-ethylethanamine
CID 62336671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane?
The IUPAC name of 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane (CID 168972774) is 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane.
What is the SMILES notation for 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane?
The canonical SMILES for 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane is C/C=C\C(=C/C=C(\C)CC)C(C)/C(C)=C(\CCCC)c1cc(Cl)ccc1CCC.C=C(C)C.CC/C=C(C)/N=C(\C)CC.CCCOCCC.
What is the InChIKey of 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane?
The InChIKey is ZVVGZTJSGDDXOF-RMLHOXDGSA-N. The full InChI is InChI=1S/C28H41Cl.C9H17N.C6H14O.C4H8/c1-8-12-15-27(28-20-26(29)19-18-25(28)14-10-3)23(7)22(6)24(13-9-2)17-16-21(5)11-4;1-5-7-9(4)10-8(3)6-2;1-3-5-7-6-4-2;1-4(2)3/h9,13,16-20,22H,8,10-12,14-15H2,1-7H3;7H,5-6H2,1-4H3;3-6H2,1-2H3;1H2,2-3H3/b13-9-,21-16+,24-17+,27-23+;9-7+,10-8+;;.
What are the key properties of 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane?
4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane has a molecular weight of 710.62 g/mol, XLogP of 16.33, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propyl-2-[(5E,8E,10E)-6,7,11-trimethyl-8-[(Z)-prop-1-enyl]trideca-5,8,10-trien-5-yl]benzene;2-methylprop-1-ene;N-[(E)-pent-2-en-2-yl]butan-2-imine;1-propoxypropane is sourced from PubChem (CID 168972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).