(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide

C14H24BrNO2 — CID 138976277

IUPAC(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide
SMILESC=CC[C@H](O[C@H](CC)[C@@H](Br)CC=C)C(=O)N(C)C
InChIInChI=1S/C14H24BrNO2/c1-6-9-11(15)12(8-3)18-13(10-7-2)14(17)16(4)5/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13-/m0/s1
InChIKeyDGSWZXWUTVAWOH-XQQFMLRXSA-N
MW318.26 g/mol
LogP3.15
Rot. Bonds9

About (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide

(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide (PubChem CID 138976277) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide
PubChem CID138976277
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Name(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide
SMILESC=CC[C@H](O[C@H](CC)[C@@H](Br)CC=C)C(=O)N(C)C
InChIInChI=1S/C14H24BrNO2/c1-6-9-11(15)12(8-3)18-13(10-7-2)14(17)16(4)5/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13-/m0/s1
InChIKeyDGSWZXWUTVAWOH-XQQFMLRXSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-N,N-dimethylbutanamide
CID 92939009
[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl] carbamate
CID 170171988
ethyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-prop-2-enylamino]acetate
CID 115539173
prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
CID 167139878
methyl N-ethyl-N-pent-4-en-2-ylcarbamate
CID 11816123
3-ethylhex-5-en-2-one
CID 58995117
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
4-ethylhept-6-en-2-one
CID 87771917
N,N-dimethyl-2-(trifluoromethyl)butanamide
CID 87943851
2-[(dimethylamino)methyl]-N,N-dimethylbutanamide;ethane
CID 171517264
2-amino-N,N-dimethylbutanamide
CID 43649466
2-fluoro-N,N-dimethylbutanamide
CID 14592376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide?
The IUPAC name of (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide (CID 138976277) is (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide.
What is the SMILES notation for (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide?
The canonical SMILES for (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide is C=CC[C@H](O[C@H](CC)[C@@H](Br)CC=C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide?
The InChIKey is DGSWZXWUTVAWOH-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-6-9-11(15)12(8-3)18-13(10-7-2)14(17)16(4)5/h6-7,11-13H,1-2,8-10H2,3-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide?
(2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide has a molecular weight of 318.26 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-4-bromohept-6-en-3-yl]oxy-N,N-dimethylpent-4-enamide is sourced from PubChem (CID 138976277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).