1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene

C40H61NO3 — CID 177241207

IUPAC1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
SMILESCCC/C=C(\N=C(/C)CC(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C23H35NO.C10H18O2.C7H8/c1-8-10-11-22(24-18(7)14-16(3)4)20-12-13-21(19(9-2)15-20)23(25)17(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-13,15-17H,8-10,14H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b22-11-,24-18+;;
InChIKeyYCRINFPSNCEQMS-QUKPINIBSA-N
MW603.93 g/mol
LogP11.09
Rot. Bonds15

About 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene

1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene (PubChem CID 177241207) has the molecular formula C40H61NO3 and a molecular weight of 603.93 g/mol. Its IUPAC name is 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene.

Molecular Properties

Compound Name1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
PubChem CID177241207
Molecular FormulaC40H61NO3
Molecular Weight603.93 g/mol
Exact Mass603.47
IUPAC Name1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
SMILESCCC/C=C(\N=C(/C)CC(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C23H35NO.C10H18O2.C7H8/c1-8-10-11-22(24-18(7)14-16(3)4)20-12-13-21(19(9-2)15-20)23(25)17(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-13,15-17H,8-10,14H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b22-11-,24-18+;;
InChIKeyYCRINFPSNCEQMS-QUKPINIBSA-N
XLogP11.09
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.93
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The IUPAC name of 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene (CID 177241207) is 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene.
What is the SMILES notation for 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The canonical SMILES for 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene is CCC/C=C(\N=C(/C)CC(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1.
What is the InChIKey of 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The InChIKey is YCRINFPSNCEQMS-QUKPINIBSA-N. The full InChI is InChI=1S/C23H35NO.C10H18O2.C7H8/c1-8-10-11-22(24-18(7)14-16(3)4)20-12-13-21(19(9-2)15-20)23(25)17(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-13,15-17H,8-10,14H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b22-11-,24-18+;;.
What are the key properties of 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene has a molecular weight of 603.93 g/mol, XLogP of 11.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene is sourced from PubChem (CID 177241207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).