(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one

C14H25NO — CID 59347174

IUPAC(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one
SMILESCC(C)=C/C=C(/NC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-10(2)8-9-12(15-11(3)4)13(16)14(5,6)7/h8-9,11,15H,1-7H3/b12-9+
InChIKeyBQRXKKQSZYVFRK-FMIVXFBMSA-N
MW223.36 g/mol
LogP3.45
Rot. Bonds4

About (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one

(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one (PubChem CID 59347174) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one.

Molecular Properties

Compound Name(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one
PubChem CID59347174
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one
SMILESCC(C)=C/C=C(/NC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-10(2)8-9-12(15-11(3)4)13(16)14(5,6)7/h8-9,11,15H,1-7H3/b12-9+
InChIKeyBQRXKKQSZYVFRK-FMIVXFBMSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 101247272
2-(Ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320190
4,4-Dimethyl-6-methylidene-2-(propylamino)cyclohex-2-en-1-one
CID 18320317
(Z)-2,2-dimethyl-5-(propan-2-ylamino)hept-4-en-3-one
CID 21668302
(E)-2-methyl-4-(propan-2-ylamino)hex-4-en-3-one
CID 57818231
1-(1,2-Dihydropyridin-6-yl)-2-methylpropan-1-one
CID 59461420
2,2-Dimethyl-5-(propan-2-ylamino)hept-4-en-3-one
CID 73819042
2-Methyl-4-(propan-2-ylamino)hex-4-en-3-one
CID 76620430
5-(Cyclobuten-1-ylamino)-2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclohexa-1,5-diene-1-carbonitrile
CID 88412608
(4E)-4-(tert-butylamino)-2,2,7-trimethylocta-4,6-dien-3-one
CID 88878079
1-(3-tert-butyl-2,3-dihydro-1H-pyrrol-5-yl)ethanone
CID 89211228
(3Z,5Z)-3-[1-(propylamino)ethenyl]hepta-3,5-dien-2-one
CID 89792053

Frequently Asked Questions

What is the IUPAC name of (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one?
The IUPAC name of (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one (CID 59347174) is (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one.
What is the SMILES notation for (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one?
The canonical SMILES for (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one is CC(C)=C/C=C(/NC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one?
The InChIKey is BQRXKKQSZYVFRK-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H25NO/c1-10(2)8-9-12(15-11(3)4)13(16)14(5,6)7/h8-9,11,15H,1-7H3/b12-9+.
What are the key properties of (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one?
(4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one has a molecular weight of 223.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,2,7-trimethyl-4-(propan-2-ylamino)octa-4,6-dien-3-one is sourced from PubChem (CID 59347174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).