(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one

C13H21NO — CID 130425765

IUPAC(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one
SMILESC=C/C=C(\C)[C@H](C)C(=C)N[C@@H](C)C(C)=O
InChIInChI=1S/C13H21NO/c1-7-8-9(2)10(3)11(4)14-12(5)13(6)15/h7-8,10,12,14H,1,4H2,2-3,5-6H3/b9-8+/t10-,12-/m0/s1
InChIKeyHFDAKSNQOFDDPR-BNWGVOOPSA-N
MW207.32 g/mol
LogP2.84
Rot. Bonds6

About (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one

(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one (PubChem CID 130425765) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one
PubChem CID130425765
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one
SMILESC=C/C=C(\C)[C@H](C)C(=C)N[C@@H](C)C(C)=O
InChIInChI=1S/C13H21NO/c1-7-8-9(2)10(3)11(4)14-12(5)13(6)15/h7-8,10,12,14H,1,4H2,2-3,5-6H3/b9-8+/t10-,12-/m0/s1
InChIKeyHFDAKSNQOFDDPR-BNWGVOOPSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one?
The IUPAC name of (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one (CID 130425765) is (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one.
What is the SMILES notation for (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one?
The canonical SMILES for (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one is C=C/C=C(\C)[C@H](C)C(=C)N[C@@H](C)C(C)=O.
What is the InChIKey of (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one?
The InChIKey is HFDAKSNQOFDDPR-BNWGVOOPSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-8-9(2)10(3)11(4)14-12(5)13(6)15/h7-8,10,12,14H,1,4H2,2-3,5-6H3/b9-8+/t10-,12-/m0/s1.
What are the key properties of (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one?
(3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S,4E)-3,4-dimethylhepta-1,4,6-trien-2-yl]amino]butan-2-one is sourced from PubChem (CID 130425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).