(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one

C17H27NO — CID 141909239

IUPAC(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one
SMILESCC/C=C\C=C/C(=C\C)/C(=C(/C)\N(C)CC)/C(=O)C
InChIInChI=1S/C17H27NO/c1-7-10-11-12-13-16(8-2)17(15(5)19)14(4)18(6)9-3/h8,10-13H,7,9H2,1-6H3/b11-10-,13-12-,16-8+,17-14-
InChIKeyQRLDQRMKPIKWIB-VBBJZLRYSA-N
MW261.40 g/mol
LogP4.40
Rot. Bonds7

About (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one

(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one (PubChem CID 141909239) has the molecular formula C17H27NO and a molecular weight of 261.40 g/mol. Its IUPAC name is (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one.

Molecular Properties

Compound Name(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one
PubChem CID141909239
Molecular FormulaC17H27NO
Molecular Weight261.40 g/mol
Exact Mass261.21
IUPAC Name(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one
SMILESCC/C=C\C=C/C(=C\C)/C(=C(/C)\N(C)CC)/C(=O)C
InChIInChI=1S/C17H27NO/c1-7-10-11-12-13-16(8-2)17(15(5)19)14(4)18(6)9-3/h8,10-13H,7,9H2,1-6H3/b11-10-,13-12-,16-8+,17-14-
InChIKeyQRLDQRMKPIKWIB-VBBJZLRYSA-N
XLogP4.40
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity411

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one with MolForge

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Related Compounds

2-[Ethyl(methyl)amino]hept-2-en-4-one
CID 59878979
4-[5-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-ethylpyrrol-2-ylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 117850090
(4Z,5Z)-4-butan-2-ylidene-7-ethyl-1-[(1E,3Z)-hexa-1,3,5-trienyl]-5-prop-2-enylidene-2H-azepin-3-one
CID 126698302
(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one
CID 131980321
1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene
CID 142848391
6-[(1Z)-buta-1,3-dienyl]-1,2,5-trimethyl-2,3-dihydropyridin-4-one;ethane
CID 142863538
ethane;1,2,5-trimethyl-6-[(Z)-prop-1-enyl]-2,3-dihydropyridin-4-one
CID 142959923
1-[2-(Diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
CID 143873374
2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one
CID 145082196
(E)-4-[butan-2-yl(methyl)amino]-3-ethenylpent-3-en-2-one
CID 145512754
ethane;(E)-3-ethenyl-4-[methyl(propan-2-yl)amino]pent-3-en-2-one;3-methylpentane;2-methylpent-1-ene
CID 145512834
3,5-bis[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-1-methylpyridin-4-one
CID 170097280

Frequently Asked Questions

What is the IUPAC name of (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one?
The IUPAC name of (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one (CID 141909239) is (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one.
What is the SMILES notation for (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one?
The canonical SMILES for (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one is CC/C=C\C=C/C(=C\C)/C(=C(/C)\N(C)CC)/C(=O)C.
What is the InChIKey of (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one?
The InChIKey is QRLDQRMKPIKWIB-VBBJZLRYSA-N. The full InChI is InChI=1S/C17H27NO/c1-7-10-11-12-13-16(8-2)17(15(5)19)14(4)18(6)9-3/h8,10-13H,7,9H2,1-6H3/b11-10-,13-12-,16-8+,17-14-.
What are the key properties of (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one?
(3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one has a molecular weight of 261.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,5Z,7Z)-4-ethylidene-3-[1-[ethyl(methyl)amino]ethylidene]deca-5,7-dien-2-one is sourced from PubChem (CID 141909239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).