1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one

C30H51NO4 — CID 143404533

IUPAC1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one
SMILESC=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1.CC.CC(=O)CCC(C)C.CC(C)(C)C(O)O
InChIInChI=1S/C16H19NO.C7H14O.C5H12O2.C2H6/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18;1-6(2)4-5-7(3)8;1-5(2,3)4(6)7;1-2/h4-12H,1,17H2,2-3H3;6H,4-5H2,1-3H3;4,6-7H,1-3H3;1-2H3/b11-6-,16-5+;;;
InChIKeyDIPZUPLVZCMNBN-GOLMXKQTSA-N
MW489.74 g/mol
LogP6.96
Rot. Bonds8

About 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one

1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one (PubChem CID 143404533) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one.

Molecular Properties

Compound Name1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one
PubChem CID143404533
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC Name1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one
SMILESC=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1.CC.CC(=O)CCC(C)C.CC(C)(C)C(O)O
InChIInChI=1S/C16H19NO.C7H14O.C5H12O2.C2H6/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18;1-6(2)4-5-7(3)8;1-5(2,3)4(6)7;1-2/h4-12H,1,17H2,2-3H3;6H,4-5H2,1-3H3;4,6-7H,1-3H3;1-2H3/b11-6-,16-5+;;;
InChIKeyDIPZUPLVZCMNBN-GOLMXKQTSA-N
XLogP6.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one with MolForge

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Related Compounds

2-Amino-2-methylpropan-1-ol;ethane;propane;1-(4-propylphenyl)ethanone
CID 143045135
N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide
CID 143314102
3-Amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one
CID 71447249
(Z)-3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one
CID 92015393
1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone
CID 143404534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one?
The IUPAC name of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one (CID 143404533) is 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one.
What is the SMILES notation for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one?
The canonical SMILES for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one is C=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1.CC.CC(=O)CCC(C)C.CC(C)(C)C(O)O.
What is the InChIKey of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one?
The InChIKey is DIPZUPLVZCMNBN-GOLMXKQTSA-N. The full InChI is InChI=1S/C16H19NO.C7H14O.C5H12O2.C2H6/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18;1-6(2)4-5-7(3)8;1-5(2,3)4(6)7;1-2/h4-12H,1,17H2,2-3H3;6H,4-5H2,1-3H3;4,6-7H,1-3H3;1-2H3/b11-6-,16-5+;;;.
What are the key properties of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one?
1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one has a molecular weight of 489.74 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one is sourced from PubChem (CID 143404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).