(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide

C16H30INO — CID 88928239

IUPAC(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)CCC(C)(CC)CCC(I)CC
InChIInChI=1S/C16H30INO/c1-6-9-15(19)18(5)13-12-16(4,8-3)11-10-14(17)7-2/h6,9,14H,7-8,10-13H2,1-5H3/b9-6+
InChIKeyNSOIHHGQZISIQU-RMKNXTFCSA-N
MW379.33 g/mol
LogP4.82
Rot. Bonds9

About (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide

(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide (PubChem CID 88928239) has the molecular formula C16H30INO and a molecular weight of 379.33 g/mol. Its IUPAC name is (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide
PubChem CID88928239
Molecular FormulaC16H30INO
Molecular Weight379.33 g/mol
Exact Mass379.14
IUPAC Name(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide
SMILESC/C=C/C(=O)N(C)CCC(C)(CC)CCC(I)CC
InChIInChI=1S/C16H30INO/c1-6-9-15(19)18(5)13-12-16(4,8-3)11-10-14(17)7-2/h6,9,14H,7-8,10-13H2,1-5H3/b9-6+
InChIKeyNSOIHHGQZISIQU-RMKNXTFCSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-ethyl-N-(2-methyl-2-propylpentyl)but-2-enamide
CID 126513992
(E)-4-(dimethylamino)-N-(2-methyl-2-propylhexyl)-N-prop-2-enylbut-2-enamide
CID 126513995
N-ethyl-N-(3-ethyl-3-methylnonyl)prop-2-enamide
CID 126514078
1-(5-methylundecan-5-yl)-2H-pyrrol-5-one
CID 126549210
1-(7-methyltetradecan-7-yl)-2H-pyrrol-5-one
CID 129028201
1-(8-methylpentadecan-8-yl)-2H-pyrrol-5-one
CID 129028343
(E)-4-(dimethylamino)-N-(2,2-dimethyloctyl)-N-prop-2-enylbut-2-enamide
CID 129028370
(E)-4-(dimethylamino)-N-(2,2-dimethyloctyl)-N-ethylbut-2-enamide
CID 129028373
N-ethyl-N-(3-methyl-3-propyloctyl)prop-2-enamide
CID 129033393
1-(3-methylnonan-3-yl)-2H-pyrrol-5-one
CID 129132430
(E)-4-(dimethylamino)-N-(2-ethyl-2-methylhexyl)-N-prop-2-enylbut-2-enamide
CID 129167188
1-(5-methyldecan-5-yl)-2H-pyrrol-5-one
CID 129167742

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide (CID 88928239) is (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide is C/C=C/C(=O)N(C)CCC(C)(CC)CCC(I)CC.
What is the InChIKey of (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide?
The InChIKey is NSOIHHGQZISIQU-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H30INO/c1-6-9-15(19)18(5)13-12-16(4,8-3)11-10-14(17)7-2/h6,9,14H,7-8,10-13H2,1-5H3/b9-6+.
What are the key properties of (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide?
(E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide has a molecular weight of 379.33 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethyl-6-iodo-3-methyloctyl)-N-methylbut-2-enamide is sourced from PubChem (CID 88928239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).