(E)-4-(octylamino)pent-3-en-2-one

C13H25NO — CID 22141768

IUPAC(E)-4-(octylamino)pent-3-en-2-one
SMILESCCCCCCCCN/C(C)=C/C(C)=O
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15/h11,14H,4-10H2,1-3H3/b12-11+
InChIKeyCKEVWGFSFJXDBF-VAWYXSNFSA-N
MW211.35 g/mol
LogP3.43
Rot. Bonds9

About (E)-4-(octylamino)pent-3-en-2-one

(E)-4-(octylamino)pent-3-en-2-one (PubChem CID 22141768) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (E)-4-(octylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(octylamino)pent-3-en-2-one
PubChem CID22141768
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(E)-4-(octylamino)pent-3-en-2-one
SMILESCCCCCCCCN/C(C)=C/C(C)=O
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15/h11,14H,4-10H2,1-3H3/b12-11+
InChIKeyCKEVWGFSFJXDBF-VAWYXSNFSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(Ethylamino)cyclohex-2-en-1-one
CID 2751402
(Z)-4-Isobutylamino-pent-3-en-2-one
CID 12595741
(Z)-4-Propylamino-pent-3-en-2-one
CID 12609387
4-(Cyclohexylamino)-1,1,1-trifluoro-3-penten-2-one
CID 5792213
3-(Butylamino)cyclohex-2-EN-1-one
CID 14396537
(3Z)-4-(Butylamino)-3-penten-2-one
CID 10866573
(Z)-4-(cyclohexylamino)pent-3-en-2-one
CID 11063031
4-(Cyclohexylamino)-3-penten-2-one
CID 68500602
(Z)-4-(propan-2-ylamino)hex-3-en-2-one
CID 101623645
2-nonyl-1H-pyridin-4-one
CID 176155049
4-Keto-2-undecylpyrroline
CID 129009747
2-methyl-6-undecyl-1H-pyridin-4-one
CID 10945282

Frequently Asked Questions

What is the IUPAC name of (E)-4-(octylamino)pent-3-en-2-one?
The IUPAC name of (E)-4-(octylamino)pent-3-en-2-one (CID 22141768) is (E)-4-(octylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-4-(octylamino)pent-3-en-2-one?
The canonical SMILES for (E)-4-(octylamino)pent-3-en-2-one is CCCCCCCCN/C(C)=C/C(C)=O.
What is the InChIKey of (E)-4-(octylamino)pent-3-en-2-one?
The InChIKey is CKEVWGFSFJXDBF-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-14-12(2)11-13(3)15/h11,14H,4-10H2,1-3H3/b12-11+.
What are the key properties of (E)-4-(octylamino)pent-3-en-2-one?
(E)-4-(octylamino)pent-3-en-2-one has a molecular weight of 211.35 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(octylamino)pent-3-en-2-one is sourced from PubChem (CID 22141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).