butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate

C16H27BrN2O4 — CID 142682605

IUPACbutyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate
SMILESCCCCOC(=O)C(CBr)CCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C16H27BrN2O4/c1-5-6-10-23-13(20)12(11-17)8-7-9-19-14(21)16(2,3)18(4)15(19)22/h12H,5-11H2,1-4H3
InChIKeyUMIHRXKVIWLPPM-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.79
Rot. Bonds9

About butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate

butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate (PubChem CID 142682605) has the molecular formula C16H27BrN2O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate
PubChem CID142682605
Molecular FormulaC16H27BrN2O4
Molecular Weight391.31 g/mol
Exact Mass390.12
IUPAC Namebutyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate
SMILESCCCCOC(=O)C(CBr)CCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C16H27BrN2O4/c1-5-6-10-23-13(20)12(11-17)8-7-9-19-14(21)16(2,3)18(4)15(19)22/h12H,5-11H2,1-4H3
InChIKeyUMIHRXKVIWLPPM-UHFFFAOYSA-N
XLogP2.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-butylhexanoate;stannane
CID 172996715
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propan-2-yl]nonanoic acid
CID 70068754
butyl 2-butyldocosanoate
CID 175080024
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
5-bromopentyl 2-octyldecanoate
CID 172946114
decyl 2-octyltetradecanoate
CID 87368194
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
germane;pentyl 2-pentylheptanoate
CID 173457558

Frequently Asked Questions

What is the IUPAC name of butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate?
The IUPAC name of butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate (CID 142682605) is butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate.
What is the SMILES notation for butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate?
The canonical SMILES for butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate is CCCCOC(=O)C(CBr)CCCN1C(=O)N(C)C(C)(C)C1=O.
What is the InChIKey of butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate?
The InChIKey is UMIHRXKVIWLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O4/c1-5-6-10-23-13(20)12(11-17)8-7-9-19-14(21)16(2,3)18(4)15(19)22/h12H,5-11H2,1-4H3.
What are the key properties of butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate?
butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate has a molecular weight of 391.31 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(bromomethyl)-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoate is sourced from PubChem (CID 142682605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).