ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone

C41H67NO — CID 142823355

IUPACethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone
SMILESC=C(/C=C/C)CCC.C=C(Cc1cccc(C)c1)/C(C)=C/C.C=CC.CC.CC.CCCNCc1cccc(C(C)=O)c1
InChIInChI=1S/C14H18.C12H17NO.C8H14.C3H6.2C2H6/c1-5-12(3)13(4)10-14-8-6-7-11(2)9-14;1-3-7-13-9-11-5-4-6-12(8-11)10(2)14;1-4-6-8(3)7-5-2;1-3-2;2*1-2/h5-9H,4,10H2,1-3H3;4-6,8,13H,3,7,9H2,1-2H3;4,6H,3,5,7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-5+;;6-4+;;;
InChIKeyURRWZWMKDHUWSU-YQYSFFJYSA-N
MW589.99 g/mol
LogP12.61
Rot. Bonds11

About ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone

ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone (PubChem CID 142823355) has the molecular formula C41H67NO and a molecular weight of 589.99 g/mol. Its IUPAC name is ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone.

Molecular Properties

Compound Nameethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone
PubChem CID142823355
Molecular FormulaC41H67NO
Molecular Weight589.99 g/mol
Exact Mass589.52
IUPAC Nameethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone
SMILESC=C(/C=C/C)CCC.C=C(Cc1cccc(C)c1)/C(C)=C/C.C=CC.CC.CC.CCCNCc1cccc(C(C)=O)c1
InChIInChI=1S/C14H18.C12H17NO.C8H14.C3H6.2C2H6/c1-5-12(3)13(4)10-14-8-6-7-11(2)9-14;1-3-7-13-9-11-5-4-6-12(8-11)10(2)14;1-4-6-8(3)7-5-2;1-3-2;2*1-2/h5-9H,4,10H2,1-3H3;4-6,8,13H,3,7,9H2,1-2H3;4,6H,3,5,7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-5+;;6-4+;;;
InChIKeyURRWZWMKDHUWSU-YQYSFFJYSA-N
XLogP12.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.99
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 109019689
4-[2-[2-[2-[2-[(3-acetylphenyl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 159683878
(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one
CID 142916755
N-[(3-methylphenyl)methyl]pent-1-en-2-amine
CID 166967486
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
N'-(3-acetylphenyl)-N-[(3-methylphenyl)methyl]oxamide
CID 108984777
3-[(3-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019631
N,N-diethyl-3-[(3-methylphenyl)methylamino]propanamide
CID 54934589
2-(3-methylphenyl)-N-[4-(propylamino)phenyl]acetamide
CID 112979742
N-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019412
1-(5-acetyl-2-fluorophenyl)-3-[(3-methylphenyl)methylamino]propan-2-one
CID 140811360
1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
CID 11816526

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone?
The IUPAC name of ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone (CID 142823355) is ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone.
What is the SMILES notation for ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone?
The canonical SMILES for ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone is C=C(/C=C/C)CCC.C=C(Cc1cccc(C)c1)/C(C)=C/C.C=CC.CC.CC.CCCNCc1cccc(C(C)=O)c1.
What is the InChIKey of ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone?
The InChIKey is URRWZWMKDHUWSU-YQYSFFJYSA-N. The full InChI is InChI=1S/C14H18.C12H17NO.C8H14.C3H6.2C2H6/c1-5-12(3)13(4)10-14-8-6-7-11(2)9-14;1-3-7-13-9-11-5-4-6-12(8-11)10(2)14;1-4-6-8(3)7-5-2;1-3-2;2*1-2/h5-9H,4,10H2,1-3H3;4-6,8,13H,3,7,9H2,1-2H3;4,6H,3,5,7H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-5+;;6-4+;;;.
What are the key properties of ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone?
ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone has a molecular weight of 589.99 g/mol, XLogP of 12.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone is sourced from PubChem (CID 142823355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).